data_50202 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50202 _Entry.Title ; Mode of action of teixobactins in cellular conditions ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-02-23 _Entry.Accession_date 2020-02-23 _Entry.Last_release_date 2020-02-24 _Entry.Original_release_date 2020-02-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solid-state _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details '[R4L10]-Teixobactin-Lipid II complex chemical shifts, in DOPC liposomes' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Joao Silva . . . 0000-0003-3532-4390 50202 2 Rhythm Shukla . . . . 50202 3 Anish Parmar . . . . 50202 4 Bram Vermeulen . . . . 50202 5 Sanjit Das . . . . 50202 6 Alessandra 'Lucini Paioni' . . . . 50202 7 Shehrazade Jekhmane . . . . 50202 8 Joseph Lorent . . . . 50202 9 Alexandre Bonvin . . . . 50202 10 Marc Baldus . . . . 50202 11 Moreno Lelli . . . . 50202 12 Edwin Veldhuizen . . . . 50202 13 Eefjan Breukink . . . . 50202 14 Ishwar Singh . . . . 50202 15 Markus Weingarth . . . 0000-0003-0831-8673 50202 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 50202 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 58 50202 '15N chemical shifts' 6 50202 '1H chemical shifts' 6 50202 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2020-06-08 . original BMRB . 50202 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50202 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Mode of action of teixobactins in cellular conditions ; _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Joao Silva . . . . 50202 1 2 Rhythm Shukla . . . . 50202 1 3 Anish Parmar . . . . 50202 1 4 Bram Vermeulen . . . . 50202 1 5 Sanjit Das . . . . 50202 1 6 Alessandra 'Lucini Paioni' . . . . 50202 1 7 Shehrazade Jekhmane . . . . 50202 1 8 Joseph Lorent . . . . 50202 1 9 Alexandre Bonvin . . . . 50202 1 10 Marc Baldus . . . . 50202 1 11 Moreno Lelli . . . . 50202 1 12 Edwin Veldhuizen . . . . 50202 1 13 Eefjan Breukink . . . . 50202 1 14 Ishwar Singh . . . . 50202 1 15 Markus Weingarth . . . . 50202 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50202 _Assembly.ID 1 _Assembly.Name 'Teixobactin 2:1 Lipid II' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites yes _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Teixobactin 1 $entity_1 . . yes native no no . . . 50202 1 2 'Lipid II' 2 $entity_2 . . yes native no no . . . 50202 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50202 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XISXXISXALI ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality yes _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation 'E4R; X10L' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1261.75 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Only residues 2,3,6,7,9 and 10 were 13C/15N labelled' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Cell wall-precursor binding antibiotic' 50202 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ZAE . 50202 1 2 . ILE . 50202 1 3 . SER . 50202 1 4 . DAR . 50202 1 5 . 28J . 50202 1 6 . ILE . 50202 1 7 . SER . 50202 1 8 . DTH . 50202 1 9 . ALA . 50202 1 10 . LEU . 50202 1 11 . ILE . 50202 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ZAE 1 1 50202 1 . ILE 2 2 50202 1 . SER 3 3 50202 1 . DAR 4 4 50202 1 . 28J 5 5 50202 1 . ILE 6 6 50202 1 . SER 7 7 50202 1 . DTH 8 8 50202 1 . ALA 9 9 50202 1 . LEU 10 10 50202 1 . ILE 11 11 50202 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 50202 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type other _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AXKXAXX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'D-Ala, D-Ala, Lys, gamma-Gln, Ala, MurNAc, GlucNAc, PPi, (isoprene)11' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality yes _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 7 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1876.23 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Only the head-group of the lipid is labelled' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes BMRB 6146 . 3LII . . . . . . . . . . . . . . 50202 2 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Peptidoglycan precursor' 50202 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DAL . 50202 2 2 . DGL . 50202 2 3 . LYS . 50202 2 4 . GGL . 50202 2 5 . ALA . 50202 2 6 . MUB . 50202 2 7 . NAG . 50202 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DAL 1 1 50202 2 . DGL 2 2 50202 2 . LYS 3 3 50202 2 . GGL 4 4 50202 2 . ALA 5 5 50202 2 . MUB 6 6 50202 2 . NAG 7 7 50202 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50202 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . . Synthetic . . . . . . . . . . . . . . . . . . . . . . 50202 1 2 2 $entity_2 . . 'multiple natural sources' . . . . . . . . . . . . . . . . . . . . . . 50202 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50202 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'Peptide synthesis' N.A. . . . . . . . . plasmid . . . . . . 50202 1 2 2 $entity_2 . 'cell free synthesis' 'Microccocus Flavus' . . . Microccocus Flavus . . . . . . . . . . 50202 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZAE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZAE _Chem_comp.Entry_ID 50202 _Chem_comp.ID ZAE _Chem_comp.Provenance PDB _Chem_comp.Name N-methyl-D-phenylalanine _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code ZAE _Chem_comp.PDB_code ZAE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZAE _Chem_comp.Number_atoms_all 26 _Chem_comp.Number_atoms_nh 13 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H13 N O2' _Chem_comp.Formula_weight 179.216 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CNC(Cc1ccccc1)C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 50202 ZAE CN[C@H](Cc1ccccc1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50202 ZAE CN[C@H](Cc1ccccc1)C(O)=O SMILES_CANONICAL CACTVS 3.341 50202 ZAE CN[CH](Cc1ccccc1)C(O)=O SMILES CACTVS 3.341 50202 ZAE InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m1/s1 InChI InChI 1.03 50202 ZAE O=C(O)C(NC)Cc1ccccc1 SMILES ACDLabs 10.04 50202 ZAE SCIFESDRCALIIM-SECBINFHSA-N InChIKey InChI 1.03 50202 ZAE stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-methylamino-3-phenyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50202 ZAE N-methyl-D-phenylalanine 'SYSTEMATIC NAME' ACDLabs 10.04 50202 ZAE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 34.692 . 5.147 . 11.886 . 1.052 1.411 0.075 1 . 50202 ZAE CA CA CA CA . C . . R 0 . . . 1 no no . . . . 34.648 . 5.692 . 10.509 . 1.194 -0.023 -0.209 2 . 50202 ZAE C C C C . C . . N 0 . . . 1 no no . . . . 33.882 . 7.017 . 10.467 . 2.619 -0.446 0.041 3 . 50202 ZAE O O O O . O . . N 0 . . . 1 no no . . . . 33.561 . 7.596 . 11.514 . 3.432 0.364 0.418 4 . 50202 ZAE OXT OXT OXT OXT . O . . N 0 . . . 1 no no . . . . 33.600 . 7.485 . 9.254 . 2.985 -1.723 -0.154 5 . 50202 ZAE CB CB CB CB . C . . N 0 . . . 1 no no . . . . 36.067 . 5.886 . 9.998 . 0.259 -0.819 0.703 6 . 50202 ZAE CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 36.930 . 6.703 . 10.909 . -1.172 -0.486 0.367 7 . 50202 ZAE CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 37.767 . 6.083 . 11.827 . -1.849 -1.225 -0.585 8 . 50202 ZAE CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 36.921 . 8.095 . 10.838 . -1.811 0.554 1.016 9 . 50202 ZAE CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 38.584 . 6.833 . 12.661 . -3.161 -0.920 -0.893 10 . 50202 ZAE CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 37.732 . 8.857 . 11.666 . -3.123 0.859 0.708 11 . 50202 ZAE CZ CZ CZ CZ . C . . N 0 . . . 1 yes no . . . . 38.566 . 8.224 . 12.578 . -3.798 0.124 -0.248 12 . 50202 ZAE C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . 34.707 . 3.678 . 11.832 . 1.431 2.219 -1.092 13 . 50202 ZAE H H H H . H . . N 0 . . . 1 no no . . . . 35.518 . 5.472 . 12.347 . 0.114 1.628 0.376 14 . 50202 ZAE HA HA HA HA . H . . N 0 . . . 1 no yes . . . . 34.119 . 4.977 . 9.862 . 0.937 -0.215 -1.251 15 . 50202 ZAE HXT HXT HXT HXT . H . . N 0 . . . 1 no no . . . . 33.129 . 8.306 . 9.333 . 3.909 -1.946 0.020 16 . 50202 ZAE HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 36.529 . 4.894 . 9.889 . 0.428 -1.886 0.555 17 . 50202 ZAE HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 no no . . . . 35.996 . 6.431 . 9.045 . 0.458 -0.560 1.743 18 . 50202 ZAE HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 37.782 . 5.005 . 11.893 . -1.352 -2.041 -1.089 19 . 50202 ZAE HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 36.273 . 8.587 . 10.128 . -1.284 1.129 1.764 20 . 50202 ZAE HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 39.231 . 6.341 . 13.372 . -3.690 -1.497 -1.638 21 . 50202 ZAE HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 37.715 . 9.935 . 11.602 . -3.622 1.672 1.215 22 . 50202 ZAE HZ HZ HZ HZ . H . . N 0 . . . 1 no no . . . . 39.202 . 8.811 . 13.224 . -4.823 0.363 -0.489 23 . 50202 ZAE H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 34.711 . 3.349 . 10.782 . 2.469 2.016 -1.354 24 . 50202 ZAE H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 35.609 . 3.302 . 12.337 . 0.788 1.964 -1.935 25 . 50202 ZAE H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 33.812 . 3.284 . 12.336 . 1.316 3.276 -0.855 26 . 50202 ZAE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 50202 ZAE 2 . SING N C10 no N 2 . 50202 ZAE 3 . SING N H no N 3 . 50202 ZAE 4 . SING CA C no N 4 . 50202 ZAE 5 . SING CA CB no N 5 . 50202 ZAE 6 . SING CA HA no N 6 . 50202 ZAE 7 . DOUB C O no N 7 . 50202 ZAE 8 . SING C OXT no N 8 . 50202 ZAE 9 . SING OXT HXT no N 9 . 50202 ZAE 10 . SING CB CG no N 10 . 50202 ZAE 11 . SING CB HB2 no N 11 . 50202 ZAE 12 . SING CB HB3 no N 12 . 50202 ZAE 13 . DOUB CG CD1 yes N 13 . 50202 ZAE 14 . SING CG CD2 yes N 14 . 50202 ZAE 15 . SING CD1 CE1 yes N 15 . 50202 ZAE 16 . SING CD1 HD1 no N 16 . 50202 ZAE 17 . DOUB CD2 CE2 yes N 17 . 50202 ZAE 18 . SING CD2 HD2 no N 18 . 50202 ZAE 19 . DOUB CE1 CZ yes N 19 . 50202 ZAE 20 . SING CE1 HE1 no N 20 . 50202 ZAE 21 . SING CE2 CZ yes N 21 . 50202 ZAE 22 . SING CE2 HE2 no N 22 . 50202 ZAE 23 . SING CZ HZ no N 23 . 50202 ZAE 24 . SING C10 H11 no N 24 . 50202 ZAE 25 . SING C10 H12 no N 25 . 50202 ZAE 26 . SING C10 H13 no N 26 . 50202 ZAE stop_ save_ save_chem_comp_DAR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAR _Chem_comp.Entry_ID 50202 _Chem_comp.ID DAR _Chem_comp.Provenance PDB _Chem_comp.Name D-ARGININE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DAR _Chem_comp.PDB_code DAR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code R _Chem_comp.Three_letter_code DAR _Chem_comp.Number_atoms_all 27 _Chem_comp.Number_atoms_nh 12 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H15 N4 O2' _Chem_comp.Formula_weight 175.209 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 1CZQ _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(CC(C(=O)O)N)CNC(=[NH2+])N SMILES 'OpenEye OEToolkits' 1.5.0 50202 DAR C(C[C@H](C(=O)O)N)CNC(=[NH2+])N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50202 DAR InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m1/s1 InChI InChI 1.03 50202 DAR N[C@H](CCCNC(N)=[NH2+])C(O)=O SMILES_CANONICAL CACTVS 3.341 50202 DAR N[CH](CCCNC(N)=[NH2+])C(O)=O SMILES CACTVS 3.341 50202 DAR O=C(O)C(N)CCCN\C(=[NH2+])N SMILES ACDLabs 10.04 50202 DAR ODKSFYDXXFIFQN-SCSAIBSYSA-O InChIKey InChI 1.03 50202 DAR stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID [amino-[[(4R)-4-amino-5-hydroxy-5-oxo-pentyl]amino]methylidene]azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50202 DAR amino{[(4R)-4-amino-4-carboxybutyl]amino}methaniminium 'SYSTEMATIC NAME' ACDLabs 10.04 50202 DAR stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 17.418 . -6.202 . 32.216 . -2.318 1.786 -0.308 1 . 50202 DAR CA CA CA CA . C . . R 0 . . . 1 no no . . . . 18.673 . -6.893 . 32.489 . -2.260 0.486 0.373 2 . 50202 DAR CB CB CB CB . C . . N 0 . . . 1 no no . . . . 18.480 . -8.408 . 32.369 . -1.023 -0.282 -0.099 3 . 50202 DAR CG CG CG CG . C . . N 0 . . . 1 no no . . . . 18.169 . -8.847 . 30.969 . 0.238 0.463 0.342 4 . 50202 DAR CD CD CD CD . C . . N 0 . . . 1 no no . . . . 19.397 . -8.762 . 30.070 . 1.475 -0.305 -0.130 5 . 50202 DAR NE NE NE NE . N . . N 0 . . . 1 no no . . . . 19.715 . -7.408 . 29.607 . 2.683 0.409 0.292 6 . 50202 DAR CZ CZ CZ CZ . C . . N 0 . . . 1 no no . . . . 20.121 . -7.134 . 28.370 . 3.917 -0.093 -0.019 7 . 50202 DAR NH1 NH1 NH1 NH1 . N . . N 0 . . . 1 no no . . . . 20.248 . -8.118 . 27.481 . 4.020 -1.229 -0.705 8 . 50202 DAR NH2 NH2 NH2 NH2 . N . . N 1 . . . 1 no no . . . . 20.409 . -5.891 . 28.015 . 5.015 0.556 0.365 9 . 50202 DAR C C C C . C . . N 0 . . . 1 no no . . . . 19.313 . -6.582 . 33.833 . -3.499 -0.308 0.047 10 . 50202 DAR O O O O . O . . N 0 . . . 1 no no . . . . 19.994 . -7.423 . 34.421 . -3.870 -1.327 0.838 11 . 50202 DAR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 19.100 . -5.379 . 34.342 . -4.157 -0.028 -0.926 12 . 50202 DAR H H H H . H . . N 0 . . . 1 no no . . . . 17.546 . -5.193 . 32.295 . -2.371 1.593 -1.297 13 . 50202 DAR H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 16.660 . -6.537 . 32.811 . -3.196 2.210 -0.048 14 . 50202 DAR HA HA HA HA . H . . N 0 . . . 1 no no . . . . 19.378 . -6.505 . 31.717 . -2.201 0.642 1.450 15 . 50202 DAR HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 19.363 . -8.955 . 32.771 . -1.027 -1.281 0.338 16 . 50202 DAR HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 17.702 . -8.768 . 33.082 . -1.037 -0.361 -1.186 17 . 50202 DAR HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 17.721 . -9.868 . 30.951 . 0.242 1.462 -0.095 18 . 50202 DAR HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 17.311 . -8.275 . 30.543 . 0.253 0.542 1.429 19 . 50202 DAR HD2 HD2 HD2 1HD . H . . N 0 . . . 1 no no . . . . 20.280 . -9.218 . 30.574 . 1.471 -1.303 0.307 20 . 50202 DAR HD3 HD3 HD3 2HD . H . . N 0 . . . 1 no no . . . . 19.293 . -9.455 . 29.202 . 1.461 -0.383 -1.217 21 . 50202 DAR HE HE HE HNE . H . . N 0 . . . 1 no no . . . . 20.411 . -7.025 . 30.246 . 2.608 1.236 0.793 22 . 50202 DAR HH11 HH11 HH11 1HH1 . H . . N 0 . . . 0 no no . . . . 20.559 . -7.907 . 26.532 . 3.221 -1.701 -0.985 23 . 50202 DAR HH12 HH12 HH12 2HH1 . H . . N 0 . . . 0 no no . . . . 19.362 . -8.621 . 27.426 . 4.896 -1.584 -0.926 24 . 50202 DAR HH21 HH21 HH21 1HH2 . H . . N 0 . . . 0 no no . . . . 20.311 . -5.137 . 28.695 . 5.890 0.200 0.145 25 . 50202 DAR HH22 HH22 HH22 2HH2 . H . . N 0 . . . 0 no no . . . . 20.720 . -5.680 . 27.066 . 4.940 1.384 0.865 26 . 50202 DAR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 19.499 . -5.184 . 35.181 . . . . 27 . 50202 DAR stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 50202 DAR 2 . SING N H no N 2 . 50202 DAR 3 . SING N H2 no N 3 . 50202 DAR 4 . SING CA CB no N 4 . 50202 DAR 5 . SING CA C no N 5 . 50202 DAR 6 . SING CA HA no N 6 . 50202 DAR 7 . SING CB CG no N 7 . 50202 DAR 8 . SING CB HB2 no N 8 . 50202 DAR 9 . SING CB HB3 no N 9 . 50202 DAR 10 . SING CG CD no N 10 . 50202 DAR 11 . SING CG HG2 no N 11 . 50202 DAR 12 . SING CG HG3 no N 12 . 50202 DAR 13 . SING CD NE no N 13 . 50202 DAR 14 . SING CD HD2 no N 14 . 50202 DAR 15 . SING CD HD3 no N 15 . 50202 DAR 16 . SING NE CZ no N 16 . 50202 DAR 17 . SING NE HE no N 17 . 50202 DAR 18 . SING CZ NH1 no N 18 . 50202 DAR 19 . DOUB CZ NH2 no N 19 . 50202 DAR 20 . SING NH1 HH11 no N 20 . 50202 DAR 21 . SING NH1 HH12 no N 21 . 50202 DAR 22 . SING NH2 HH21 no N 22 . 50202 DAR 23 . SING NH2 HH22 no N 23 . 50202 DAR 24 . DOUB C O no N 24 . 50202 DAR 25 . SING C OXT no N 25 . 50202 DAR 26 . SING OXT HXT no N 26 . 50202 DAR stop_ save_ save_chem_comp_28J _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_28J _Chem_comp.Entry_ID 50202 _Chem_comp.ID 28J _Chem_comp.Provenance PDB _Chem_comp.Name D-alloisoleucine _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code 28J _Chem_comp.PDB_code 28J _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2014-05-17 _Chem_comp.Modified_date 2014-05-17 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 28J _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H13 N O2' _Chem_comp.Formula_weight 131.173 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag yes _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 4MEX _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID AGPKZVBTJJNPAG-CRCLSJGQSA-N InChIKey InChI 1.03 50202 28J CCC(C)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 50202 28J CC[C@H](C)[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.385 50202 28J CC[C@H](C)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 50202 28J CC[CH](C)[CH](N)C(O)=O SMILES CACTVS 3.385 50202 28J InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1 InChI InChI 1.03 50202 28J O=C(O)C(N)C(C)CC SMILES ACDLabs 12.01 50202 28J stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R,3S)-2-azanyl-3-methyl-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 50202 28J D-alloisoleucine 'SYSTEMATIC NAME' ACDLabs 12.01 50202 28J stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 20.526 . 105.474 . 2.699 . 0.320 1.741 -0.550 1 . 50202 28J CA CA CA CA . C . . R 0 . . . 1 no no . . . . 19.144 . 104.988 . 2.487 . 0.367 0.279 -0.686 2 . 50202 28J CB CB CB CB . C . . S 0 . . . 1 no no . . . . 18.318 . 106.009 . 1.703 . -0.823 -0.341 0.050 3 . 50202 28J CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 no no . . . . 18.162 . 105.537 . 0.256 . -0.828 0.137 1.504 4 . 50202 28J CG1 CG1 CG1 CG1 . C . . N 0 . . . 1 no no . . . . 16.937 . 106.151 . 2.345 . -2.123 0.087 -0.632 5 . 50202 28J CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 no no . . . . 16.726 . 107.601 . 2.788 . -3.304 -0.630 0.025 6 . 50202 28J C C C C . C . . N 0 . . . 1 no no . . . . 18.542 . 104.751 . 3.718 . 1.651 -0.240 -0.090 7 . 50202 28J O O O O . O . . N 0 . . . 1 no no . . . . 18.382 . 105.665 . 4.526 . 2.267 0.436 0.699 8 . 50202 28J H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . 21.045 . 104.791 . 3.213 . 0.361 2.015 0.420 9 . 50202 28J H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . 19.183 . 104.057 . 1.902 . 0.322 0.010 -1.741 10 . 50202 28J H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . 18.830 . 106.982 . 1.717 . -0.740 -1.427 0.025 11 . 50202 28J H23 H23 H23 H23 . H . . N 0 . . . 1 no no . . . . 19.155 . 105.435 . -0.206 . -0.911 1.224 1.529 12 . 50202 28J H24 H24 H24 H24 . H . . N 0 . . . 1 no no . . . . 17.649 . 104.564 . 0.241 . -1.676 -0.304 2.028 13 . 50202 28J H25 H25 H25 H25 . H . . N 0 . . . 1 no no . . . . 17.569 . 106.273 . -0.308 . 0.098 -0.168 1.990 14 . 50202 28J H26 H26 H26 H26 . H . . N 0 . . . 1 no no . . . . 16.163 . 105.875 . 1.614 . -2.250 1.165 -0.530 15 . 50202 28J H27 H27 H27 H27 . H . . N 0 . . . 1 no no . . . . 16.869 . 105.487 . 3.219 . -2.082 -0.175 -1.690 16 . 50202 28J H28 H28 H28 H28 . H . . N 0 . . . 1 no no . . . . 15.733 . 107.703 . 3.250 . -3.178 -1.708 -0.078 17 . 50202 28J H29 H29 H29 H29 . H . . N 0 . . . 1 no no . . . . 17.500 . 107.877 . 3.519 . -3.345 -0.368 1.082 18 . 50202 28J H30 H30 H30 H30 . H . . N 0 . . . 1 no no . . . . 16.794 . 108.265 . 1.914 . -4.231 -0.325 -0.461 19 . 50202 28J H2 H2 H2 H2 . H . . N 0 . . . 1 no yes . . . . 20.964 . 105.629 . 1.814 . 1.059 2.177 -1.081 20 . 50202 28J OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . 2.110 -1.452 -0.438 21 . 50202 28J HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . . . . . . . 2.938 -1.742 -0.030 22 . 50202 28J stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING CG2 CB no N 1 . 50202 28J 2 . SING CB CG1 no N 2 . 50202 28J 3 . SING CB CA no N 3 . 50202 28J 4 . SING CG1 CD1 no N 4 . 50202 28J 5 . SING CA N no N 5 . 50202 28J 6 . SING CA C no N 6 . 50202 28J 7 . DOUB C O no N 7 . 50202 28J 8 . SING N H20 no N 8 . 50202 28J 9 . SING CA H21 no N 9 . 50202 28J 10 . SING CB H22 no N 10 . 50202 28J 11 . SING CG2 H23 no N 11 . 50202 28J 12 . SING CG2 H24 no N 12 . 50202 28J 13 . SING CG2 H25 no N 13 . 50202 28J 14 . SING CG1 H26 no N 14 . 50202 28J 15 . SING CG1 H27 no N 15 . 50202 28J 16 . SING CD1 H28 no N 16 . 50202 28J 17 . SING CD1 H29 no N 17 . 50202 28J 18 . SING CD1 H30 no N 18 . 50202 28J 19 . SING N H2 no N 19 . 50202 28J 20 . SING C OXT no N 20 . 50202 28J 21 . SING OXT HXT no N 21 . 50202 28J stop_ save_ save_chem_comp_DTH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DTH _Chem_comp.Entry_ID 50202 _Chem_comp.ID DTH _Chem_comp.Provenance PDB _Chem_comp.Name D-THREONINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DTH _Chem_comp.PDB_code DTH _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code T _Chem_comp.Three_letter_code DTH _Chem_comp.Number_atoms_all 17 _Chem_comp.Number_atoms_nh 8 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H9 N O3' _Chem_comp.Formula_weight 119.119 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID AYFVYJQAPQTCCC-STHAYSLISA-N InChIKey InChI 1.03 50202 DTH CC(C(C(=O)O)N)O SMILES 'OpenEye OEToolkits' 1.5.0 50202 DTH C[C@@H]([C@H](C(=O)O)N)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50202 DTH C[C@H](O)[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 50202 DTH C[CH](O)[CH](N)C(O)=O SMILES CACTVS 3.341 50202 DTH InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1 InChI InChI 1.03 50202 DTH O=C(O)C(N)C(O)C SMILES ACDLabs 10.04 50202 DTH stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R,3S)-2-amino-3-hydroxy-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50202 DTH D-threonine 'SYSTEMATIC NAME' ACDLabs 10.04 50202 DTH stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 35.423 . 40.675 . 60.977 . 0.402 -1.692 -0.300 1 . 50202 DTH CA CA CA CA . C . . R 0 . . . 1 no no . . . . 34.985 . 41.140 . 59.656 . 0.054 -0.310 -0.658 2 . 50202 DTH CB CB CB CB . C . . S 0 . . . 1 no no . . . . 35.147 . 40.003 . 58.616 . 1.085 0.648 -0.058 3 . 50202 DTH CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 no no . . . . 34.696 . 40.425 . 57.198 . 2.473 0.313 -0.608 4 . 50202 DTH OG1 OG1 OG1 OG1 . O . . N 0 . . . 1 no no . . . . 34.361 . 38.874 . 59.019 . 1.091 0.511 1.365 5 . 50202 DTH C C C C . C . . N 0 . . . 1 no no . . . . 35.828 . 42.378 . 59.254 . -1.313 0.020 -0.116 6 . 50202 DTH O O O O . O . . N 0 . . . 1 no no . . . . 37.051 . 42.287 . 59.273 . -1.781 -0.637 0.784 7 . 50202 DTH OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 35.235 . 43.404 . 58.961 . -2.011 1.043 -0.633 8 . 50202 DTH H H H H . H . . N 0 . . . 1 no no . . . . 35.523 . 39.680 . 60.965 . 1.358 -1.834 -0.590 9 . 50202 DTH HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 36.302 . 41.095 . 61.204 . 0.394 -1.741 0.708 10 . 50202 DTH HA HA HA HA . H . . N 0 . . . 1 no no . . . . 33.923 . 41.423 . 59.690 . 0.049 -0.206 -1.743 11 . 50202 DTH HB HB HB HB . H . . N 0 . . . 1 no no . . . . 36.218 . 39.755 . 58.576 . 0.827 1.673 -0.323 12 . 50202 DTH HG21 HG21 HG21 1HG2 . H . . N 0 . . . 0 no no . . . . 33.601 . 40.525 . 57.176 . 3.208 0.995 -0.180 13 . 50202 DTH HG22 HG22 HG22 2HG2 . H . . N 0 . . . 0 no no . . . . 35.158 . 41.389 . 56.938 . 2.731 -0.712 -0.342 14 . 50202 DTH HG23 HG23 HG23 3HG2 . H . . N 0 . . . 0 no no . . . . 35.009 . 39.661 . 56.471 . 2.469 0.417 -1.693 15 . 50202 DTH HG1 HG1 HG1 HOG . H . . N 0 . . . 1 no no . . . . 34.187 . 38.323 . 58.265 . 1.752 1.130 1.703 16 . 50202 DTH HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 35.864 . 44.087 . 58.760 . -2.889 1.254 -0.286 17 . 50202 DTH stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 50202 DTH 2 . SING N H no N 2 . 50202 DTH 3 . SING N HN2 no N 3 . 50202 DTH 4 . SING CA CB no N 4 . 50202 DTH 5 . SING CA C no N 5 . 50202 DTH 6 . SING CA HA no N 6 . 50202 DTH 7 . SING CB CG2 no N 7 . 50202 DTH 8 . SING CB OG1 no N 8 . 50202 DTH 9 . SING CB HB no N 9 . 50202 DTH 10 . SING CG2 HG21 no N 10 . 50202 DTH 11 . SING CG2 HG22 no N 11 . 50202 DTH 12 . SING CG2 HG23 no N 12 . 50202 DTH 13 . SING OG1 HG1 no N 13 . 50202 DTH 14 . DOUB C O no N 14 . 50202 DTH 15 . SING C OXT no N 15 . 50202 DTH 16 . SING OXT HXT no N 16 . 50202 DTH stop_ save_ save_chem_comp_DAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAL _Chem_comp.Entry_ID 50202 _Chem_comp.ID DAL _Chem_comp.Provenance PDB _Chem_comp.Name D-ALANINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DAL _Chem_comp.PDB_code DAL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code DAL _Chem_comp.Number_atoms_all 13 _Chem_comp.Number_atoms_nh 6 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H7 N O2' _Chem_comp.Formula_weight 89.093 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 50202 DAL C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 50202 DAL C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50202 DAL C[CH](N)C(O)=O SMILES CACTVS 3.341 50202 DAL InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 50202 DAL O=C(O)C(N)C SMILES ACDLabs 10.04 50202 DAL QNAYBMKLOCPYGJ-UWTATZPHSA-N InChIKey InChI 1.03 50202 DAL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-aminopropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50202 DAL D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 50202 DAL stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 17.005 . 31.325 . 27.552 . -1.564 -0.992 0.101 1 . 50202 DAL CA CA CA CA . C . . R 0 . . . 1 no no . . . . 17.495 . 30.650 . 26.346 . -0.724 0.176 0.402 2 . 50202 DAL CB CB CB CB . C . . N 0 . . . 1 no no . . . . 16.859 . 31.287 . 25.124 . -1.205 1.374 -0.420 3 . 50202 DAL C C C C . C . . N 0 . . . 1 no no . . . . 17.165 . 29.151 . 26.377 . 0.709 -0.132 0.051 4 . 50202 DAL O O O O . O . . N 0 . . . 1 no no . . . . 16.244 . 28.758 . 27.139 . 1.001 -1.213 -0.403 5 . 50202 DAL OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 17.840 . 28.394 . 25.631 . 1.660 0.795 0.243 6 . 50202 DAL H H H H . H . . N 0 . . . 1 no no . . . . 16.893 . 30.656 . 28.287 . -1.281 -1.723 0.736 7 . 50202 DAL H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 17.663 . 32.023 . 27.834 . -2.509 -0.741 0.351 8 . 50202 DAL HA HA HA HA . H . . N 0 . . . 1 no no . . . . 18.589 . 30.759 . 26.304 . -0.796 0.411 1.464 9 . 50202 DAL HB1 HB1 HB1 1HB . H . . N 0 . . . 1 no no . . . . 16.705 . 32.361 . 25.308 . -1.133 1.139 -1.481 10 . 50202 DAL HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . 17.521 . 31.155 . 24.255 . -2.241 1.597 -0.166 11 . 50202 DAL HB3 HB3 HB3 3HB . H . . N 0 . . . 1 no no . . . . 15.890 . 30.807 . 24.923 . -0.582 2.240 -0.197 12 . 50202 DAL HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 17.544 . 27.498 . 25.738 . 2.580 0.598 0.018 13 . 50202 DAL stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 50202 DAL 2 . SING N H no N 2 . 50202 DAL 3 . SING N H2 no N 3 . 50202 DAL 4 . SING CA CB no N 4 . 50202 DAL 5 . SING CA C no N 5 . 50202 DAL 6 . SING CA HA no N 6 . 50202 DAL 7 . SING CB HB1 no N 7 . 50202 DAL 8 . SING CB HB2 no N 8 . 50202 DAL 9 . SING CB HB3 no N 9 . 50202 DAL 10 . DOUB C O no N 10 . 50202 DAL 11 . SING C OXT no N 11 . 50202 DAL 12 . SING OXT HXT no N 12 . 50202 DAL stop_ save_ save_chem_comp_DGL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DGL _Chem_comp.Entry_ID 50202 _Chem_comp.ID DGL _Chem_comp.Provenance PDB _Chem_comp.Name 'D-GLUTAMIC ACID' _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DGL _Chem_comp.PDB_code DGL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code E _Chem_comp.Three_letter_code DGL _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 10 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O4' _Chem_comp.Formula_weight 147.129 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1CZQ _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(CC(=O)O)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.0 50202 DGL C(CC(=O)O)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 50202 DGL InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1 InChI InChI 1.03 50202 DGL N[C@H](CCC(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.370 50202 DGL N[CH](CCC(O)=O)C(O)=O SMILES CACTVS 3.370 50202 DGL O=C(O)C(N)CCC(=O)O SMILES ACDLabs 12.01 50202 DGL WHUUTDBJXJRKMK-GSVOUGTGSA-N InChIKey InChI 1.03 50202 DGL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-azanylpentanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 50202 DGL 'D-glutamic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 50202 DGL stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 15.813 . -4.736 . 28.474 . -1.198 1.861 -0.122 1 . 50202 DGL CA CA CA CA . C . . R 0 . . . 1 no no . . . . 14.782 . -5.702 . 28.834 . -1.130 0.510 0.451 2 . 50202 DGL C C C C . C . . N 0 . . . 1 no no . . . . 14.875 . -6.180 . 30.276 . -2.352 -0.272 0.040 3 . 50202 DGL O O O O . O . . N 0 . . . 1 no no . . . . 14.832 . -7.381 . 30.553 . -2.999 0.079 -0.918 4 . 50202 DGL CB CB CB CB . C . . N 0 . . . 1 no no . . . . 13.397 . -5.090 . 28.574 . 0.125 -0.199 -0.062 5 . 50202 DGL CG CG CG CG . C . . N 0 . . . 1 no no . . . . 13.060 . -4.844 . 27.093 . 1.368 0.525 0.460 6 . 50202 DGL CD CD CD CD . C . . N 0 . . . 1 no no . . . . 13.663 . -3.568 . 26.500 . 2.605 -0.173 -0.045 7 . 50202 DGL OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 no no . . . . 14.422 . -2.859 . 27.182 . 2.502 -1.149 -0.750 8 . 50202 DGL OE2 OE2 OE2 OE2 . O . . N 0 . . . 1 no no . . . . 13.367 . -3.264 . 25.323 . 3.820 0.290 0.289 9 . 50202 DGL OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 15.022 . -5.237 . 31.196 . -2.720 -1.357 0.738 10 . 50202 DGL H H H H . H . . N 0 . . . 1 no no . . . . 15.696 . -4.464 . 27.519 . -1.236 1.826 -1.129 11 . 50202 DGL H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 15.735 . -3.931 . 29.062 . -1.984 2.373 0.252 12 . 50202 DGL HA HA HA HA . H . . N 0 . . . 1 no no . . . . 14.940 . -6.589 . 28.203 . -1.091 0.577 1.538 13 . 50202 DGL HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . 12.645 . -5.785 . 28.976 . 0.130 -1.230 0.291 14 . 50202 DGL HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . 13.359 . -4.119 . 29.090 . 0.129 -0.188 -1.152 15 . 50202 DGL HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 no no . . . . 13.446 . -5.697 . 26.516 . 1.363 1.556 0.107 16 . 50202 DGL HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 no no . . . . 11.966 . -4.769 . 27.006 . 1.364 0.514 1.550 17 . 50202 DGL HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 13.804 . -2.455 . 25.085 . 4.583 -0.191 -0.059 18 . 50202 DGL HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 15.084 . -5.639 . 32.055 . -3.510 -1.826 0.436 19 . 50202 DGL stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 50202 DGL 2 . SING N H no N 2 . 50202 DGL 3 . SING N H2 no N 3 . 50202 DGL 4 . SING CA C no N 4 . 50202 DGL 5 . SING CA CB no N 5 . 50202 DGL 6 . SING CA HA no N 6 . 50202 DGL 7 . DOUB C O no N 7 . 50202 DGL 8 . SING C OXT no N 8 . 50202 DGL 9 . SING CB CG no N 9 . 50202 DGL 10 . SING CB HB2 no N 10 . 50202 DGL 11 . SING CB HB3 no N 11 . 50202 DGL 12 . SING CG CD no N 12 . 50202 DGL 13 . SING CG HG2 no N 13 . 50202 DGL 14 . SING CG HG3 no N 14 . 50202 DGL 15 . DOUB CD OE1 no N 15 . 50202 DGL 16 . SING CD OE2 no N 16 . 50202 DGL 17 . SING OE2 HE2 no N 17 . 50202 DGL 18 . SING OXT HXT no N 18 . 50202 DGL stop_ save_ save_chem_comp_GGL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GGL _Chem_comp.Entry_ID 50202 _Chem_comp.ID GGL _Chem_comp.Provenance PDB _Chem_comp.Name 'GAMMA-L-GLUTAMIC ACID' _Chem_comp.Type 'L-GAMMA-PEPTIDE, C-DELTA LINKING' _Chem_comp.BMRB_code GGL _Chem_comp.PDB_code GGL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code E _Chem_comp.Three_letter_code GGL _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 10 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 'L-GLUTAMIC ACID' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O4' _Chem_comp.Formula_weight 147.129 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(CC(=O)O)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.2 50202 GGL C(CC(=O)O)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 50202 GGL InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 InChI InChI 1.03 50202 GGL N[C@@H](CCC(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.370 50202 GGL N[CH](CCC(O)=O)C(O)=O SMILES CACTVS 3.370 50202 GGL O=C(O)C(N)CCC(=O)O SMILES ACDLabs 12.01 50202 GGL WHUUTDBJXJRKMK-VKHMYHEASA-N InChIKey InChI 1.03 50202 GGL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-azanylpentanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 50202 GGL 'L-glutamic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 50202 GGL stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 88.261 . -7.660 . -9.990 . 1.199 1.867 -0.117 1 . 50202 GGL CA CA CA CA . C . . S 0 . . . 1 no no . . . . 87.744 . -7.276 . -11.334 . 1.138 0.515 0.453 2 . 50202 GGL C C C C . C . . N 0 . . . 1 no no . . . . 88.474 . -6.030 . -11.811 . 2.364 -0.260 0.041 3 . 50202 GGL O O O O . O . . N 0 . . . 1 no no . . . . 88.969 . -5.292 . -10.943 . 3.010 0.096 -0.916 4 . 50202 GGL CB CB CB CB . C . . N 0 . . . 1 no no . . . . 86.234 . -7.012 . -11.267 . -0.113 -0.200 -0.062 5 . 50202 GGL CG CG CG CG . C . . N 0 . . . 1 no no . . . . 85.437 . -8.194 . -10.746 . -1.360 0.517 0.461 6 . 50202 GGL CD CD CD CD . C . . N 0 . . . 1 no no . . . . 83.937 . -7.944 . -10.707 . -2.593 -0.187 -0.046 7 . 50202 GGL OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 no no . . . . 83.425 . -7.140 . -11.520 . -2.485 -1.161 -0.753 8 . 50202 GGL OE2 OE2 OE2 OE2 . O . . N 0 . . . 1 no yes . . . . 83.260 . -8.567 . -9.862 . -3.811 0.269 0.287 9 . 50202 GGL OXT OXT OXT OXT . O . . N 0 . . . 1 no no . . . . 88.543 . -5.801 . -13.033 . 2.737 -1.345 0.737 10 . 50202 GGL H H H H . H . . N 0 . . . 1 no no . . . . 87.785 . -8.479 . -9.671 . 1.237 1.834 -1.125 11 . 50202 GGL H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 89.241 . -7.847 . -10.051 . 0.421 2.427 0.197 12 . 50202 GGL HA HA HA HA . H . . N 0 . . . 1 no no . . . . 87.920 . -8.099 . -12.043 . 1.098 0.580 1.540 13 . 50202 GGL HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . 86.064 . -6.160 . -10.592 . -0.117 -0.187 -1.152 14 . 50202 GGL HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . 85.881 . -6.781 . -12.283 . -0.113 -1.231 0.289 15 . 50202 GGL HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 no no . . . . 85.624 . -9.052 . -11.408 . -1.357 0.504 1.551 16 . 50202 GGL HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 no no . . . . 85.775 . -8.411 . -9.722 . -1.360 1.548 0.109 17 . 50202 GGL HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no yes . . . . 82.345 . -8.328 . -9.951 . -4.571 -0.215 -0.062 18 . 50202 GGL HXT HXT HXT HXT . H . . N 0 . . . 1 no no . . . . 89.022 . -4.994 . -13.178 . 3.530 -1.809 0.435 19 . 50202 GGL stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 50202 GGL 2 . SING N H no N 2 . 50202 GGL 3 . SING N H2 no N 3 . 50202 GGL 4 . SING CA C no N 4 . 50202 GGL 5 . SING CA CB no N 5 . 50202 GGL 6 . SING CA HA no N 6 . 50202 GGL 7 . DOUB C O no N 7 . 50202 GGL 8 . SING C OXT no N 8 . 50202 GGL 9 . SING CB CG no N 9 . 50202 GGL 10 . SING CB HB2 no N 10 . 50202 GGL 11 . SING CB HB3 no N 11 . 50202 GGL 12 . SING CG CD no N 12 . 50202 GGL 13 . SING CG HG2 no N 13 . 50202 GGL 14 . SING CG HG3 no N 14 . 50202 GGL 15 . DOUB CD OE1 no N 15 . 50202 GGL 16 . SING CD OE2 no N 16 . 50202 GGL 17 . SING OE2 HE2 no N 17 . 50202 GGL 18 . SING OXT HXT no N 18 . 50202 GGL stop_ save_ save_chem_comp_MUB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MUB _Chem_comp.Entry_ID 50202 _Chem_comp.ID MUB _Chem_comp.Provenance PDB _Chem_comp.Name 'N-ACETYLMURAMIC ACID' _Chem_comp.Type 'D-SACCHARIDE, ALPHA LINKING' _Chem_comp.BMRB_code MUB _Chem_comp.PDB_code MUB _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date 2020-01-26 _Chem_comp.Modified_date 2020-01-26 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MUB _Chem_comp.Number_atoms_all 39 _Chem_comp.Number_atoms_nh 20 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11+/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C11 H19 N O8' _Chem_comp.Formula_weight 293.270 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye/OEToolkits V1.4.2' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C SMILES 'OpenEye OEToolkits' 1.5.0 50202 MUB C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 50202 MUB C[C@H](C(=O)O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50202 MUB C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O)[CH]1NC(C)=O)C(O)=O SMILES CACTVS 3.341 50202 MUB ; InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11+/m1/s1 ; InChI InChI 1.03 50202 MUB MNLRQHMNZILYPY-MDMHTWEWSA-N InChIKey InChI 1.03 50202 MUB O=C(O)C(OC1C(O)C(OC(O)C1NC(=O)C)CO)C SMILES ACDLabs 10.04 50202 MUB stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50202 MUB 2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-alpha-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 50202 MUB MurNAc 'SNFG CARBOHYDRATE SYMBOL' GMML 1.0 50202 MUB a-D-GlcpNAc3 'IUPAC CARBOHYDRATE SYMBOL' PDB-CARE 1.0 50202 MUB stop_ loop_ _PDBX_chem_comp_feature.Type _PDBX_chem_comp_feature.Value _PDBX_chem_comp_feature.Source _PDBX_chem_comp_feature.Support _PDBX_chem_comp_feature.Entry_ID _PDBX_chem_comp_feature.Comp_ID 'CARBOHYDRATE ANOMER' alpha PDB . 50202 MUB 'CARBOHYDRATE ISOMER' D PDB . 50202 MUB 'CARBOHYDRATE RING' pyranose PDB . 50202 MUB stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . S 0 . . . 1 no no . . . . -0.744 . 9.346 . -2.817 . 1.370 2.611 1.828 1 . 50202 MUB C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . -0.305 . 10.579 . -3.591 . 1.297 1.601 0.676 2 . 50202 MUB C3 C3 C3 C3 . C . . R 0 . . . 1 no no . . . . -0.257 . 10.290 . -5.081 . 0.157 0.600 0.905 3 . 50202 MUB C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . 0.439 . 8.944 . -5.283 . -1.154 1.294 1.291 4 . 50202 MUB C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . -0.371 . 7.833 . -4.636 . -0.979 2.416 2.329 5 . 50202 MUB C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 0.516 . 6.858 . -3.884 . -0.872 1.912 3.767 6 . 50202 MUB C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . -2.258 . 11.901 . -4.031 . 1.679 1.779 -1.778 7 . 50202 MUB C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . -3.084 . 13.120 . -3.691 . 1.401 2.630 -2.973 8 . 50202 MUB C9 C9 C9 C9 . C . . R 0 . . . 1 no no . . . . 1.631 . 11.693 . -4.967 . -0.056 -1.583 1.745 9 . 50202 MUB C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . 2.932 . 10.928 . -5.153 . 0.888 -2.408 0.896 10 . 50202 MUB C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . 1.694 . 13.023 . -4.221 . -0.272 -2.220 3.106 11 . 50202 MUB O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . -1.711 . 9.690 . -1.887 . 2.406 3.552 1.554 12 . 50202 MUB O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 0.469 . 11.347 . -5.743 . 0.523 -0.304 1.947 13 . 50202 MUB O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 0.651 . 8.619 . -6.670 . -1.709 1.864 0.102 14 . 50202 MUB O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . -1.322 . 8.373 . -3.693 . 0.119 3.275 1.999 15 . 50202 MUB O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . -0.222 . 6.098 . -2.935 . -2.062 1.217 4.089 16 . 50202 MUB O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . -2.763 . 10.998 . -4.697 . 2.329 0.748 -1.909 17 . 50202 MUB O11 O11 O11 O11 . O . . N 0 . . . 1 no no . . . . 3.086 . 9.857 . -4.396 . 0.394 -3.645 0.631 18 . 50202 MUB O10 O10 O10 O10 . O . . N 0 . . . 1 no no . . . . 3.844 . 11.436 . -5.804 . 1.983 -2.029 0.500 19 . 50202 MUB N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . -1.164 . 11.712 . -3.327 . 1.148 2.270 -0.600 20 . 50202 MUB H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . 0.134 . 8.959 . -2.289 . 1.640 2.111 2.764 21 . 50202 MUB H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . 0.683 . 10.860 . -3.196 . 2.256 1.073 0.614 22 . 50202 MUB HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . -0.796 . 12.463 . -2.812 . 0.627 3.142 -0.630 23 . 50202 MUB H81 H81 H81 1H8 . H . . N 0 . . . 1 no no . . . . -3.920 . 13.186 . -4.361 . 2.323 2.982 -3.463 24 . 50202 MUB H82 H82 H82 2H8 . H . . N 0 . . . 1 no no . . . . -2.454 . 13.993 . -3.787 . 0.844 2.089 -3.754 25 . 50202 MUB H83 H83 H83 3H8 . H . . N 0 . . . 1 no no . . . . -3.431 . 13.035 . -2.675 . 0.812 3.541 -2.776 26 . 50202 MUB H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -1.271 . 10.215 . -5.557 . 0.008 -0.001 0.000 27 . 50202 MUB H9 H9 H9 9H . H . . N 0 . . . 1 no no . . . . 1.140 . 10.966 . -4.250 . -1.004 -1.446 1.214 28 . 50202 MUB H111 H111 H111 1H11 . H . . N 0 . . . 0 no no . . . . 1.329 . 13.821 . -4.870 . 0.300 -3.150 3.198 29 . 50202 MUB H112 H112 H112 2H11 . H . . N 0 . . . 0 no no . . . . 2.698 . 13.222 . -3.966 . -1.327 -2.480 3.245 30 . 50202 MUB H113 H113 H113 3H11 . H . . N 0 . . . 0 no no . . . . 1.104 . 12.949 . -3.310 . 0.032 -1.554 3.920 31 . 50202 MUB H4A H4A H4A 4H . H . . N 0 . . . 1 no no . . . . 1.417 . 9.225 . -4.828 . -1.881 0.562 1.662 32 . 50202 MUB H5 H5 H5 5H . H . . N 0 . . . 1 no no . . . . -0.901 . 7.247 . -5.403 . -1.866 3.059 2.290 33 . 50202 MUB H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . 1.390 . 7.316 . -3.397 . -0.750 2.754 4.447 34 . 50202 MUB H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . 0.937 . 6.230 . -4.710 . -0.023 1.235 3.861 35 . 50202 MUB HO6 HO6 HO6 6HO . H . . N 0 . . . 1 no yes . . . . -0.679 . 6.623 . -2.264 . -2.491 1.705 4.813 36 . 50202 MUB H4 H4 H4 H4 . H . . N 0 . . . 1 no yes . . . . 1.084 . 7.782 . -6.795 . -1.965 1.121 -0.466 37 . 50202 MUB H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 3.899 . 9.379 . -4.512 . 0.979 -4.221 0.095 38 . 50202 MUB HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no yes . . . . -1.985 . 8.920 . -1.403 . 3.054 3.094 0.997 39 . 50202 MUB stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 50202 MUB 2 . SING C2 C3 no N 2 . 50202 MUB 3 . SING C3 C4 no N 3 . 50202 MUB 4 . SING C4 C5 no N 4 . 50202 MUB 5 . SING C5 C6 no N 5 . 50202 MUB 6 . SING C7 C8 no N 6 . 50202 MUB 7 . SING C9 C10 no N 7 . 50202 MUB 8 . SING C9 C11 no N 8 . 50202 MUB 9 . SING C1 O1 no N 9 . 50202 MUB 10 . SING C3 O3 no N 10 . 50202 MUB 11 . SING C9 O3 no N 11 . 50202 MUB 12 . SING C4 O4 no N 12 . 50202 MUB 13 . SING C1 O5 no N 13 . 50202 MUB 14 . SING C5 O5 no N 14 . 50202 MUB 15 . SING C6 O6 no N 15 . 50202 MUB 16 . DOUB C7 O7 no N 16 . 50202 MUB 17 . SING C10 O11 no N 17 . 50202 MUB 18 . DOUB C10 O10 no N 18 . 50202 MUB 19 . SING C2 N2 no N 19 . 50202 MUB 20 . SING C7 N2 no N 20 . 50202 MUB 21 . SING C1 H1 no N 21 . 50202 MUB 22 . SING C2 H2 no N 22 . 50202 MUB 23 . SING N2 HN2 no N 23 . 50202 MUB 24 . SING C8 H81 no N 24 . 50202 MUB 25 . SING C8 H82 no N 25 . 50202 MUB 26 . SING C8 H83 no N 26 . 50202 MUB 27 . SING C3 H3 no N 27 . 50202 MUB 28 . SING C9 H9 no N 28 . 50202 MUB 29 . SING C11 H111 no N 29 . 50202 MUB 30 . SING C11 H112 no N 30 . 50202 MUB 31 . SING C11 H113 no N 31 . 50202 MUB 32 . SING C4 H4A no N 32 . 50202 MUB 33 . SING C5 H5 no N 33 . 50202 MUB 34 . SING C6 H61 no N 34 . 50202 MUB 35 . SING C6 H62 no N 35 . 50202 MUB 36 . SING O6 HO6 no N 36 . 50202 MUB 37 . SING O4 H4 no N 37 . 50202 MUB 38 . SING O11 H1' no N 38 . 50202 MUB 39 . SING O1 HO1 no N 39 . 50202 MUB stop_ save_ save_chem_comp_NAG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NAG _Chem_comp.Entry_ID 50202 _Chem_comp.ID NAG _Chem_comp.Provenance PDB _Chem_comp.Name N-ACETYL-D-GLUCOSAMINE _Chem_comp.Type 'D-SACCHARIDE, BETA LINKING' _Chem_comp.BMRB_code NAG _Chem_comp.PDB_code NAG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-01-26 _Chem_comp.Modified_date 2020-01-26 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NAG _Chem_comp.Number_atoms_all 30 _Chem_comp.Number_atoms_nh 15 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H15 N O6' _Chem_comp.Formula_weight 221.208 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 8PCH _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(=O)NC1C(C(C(OC1O)CO)O)O SMILES 'OpenEye OEToolkits' 1.7.6 50202 NAG CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 50202 NAG CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.370 50202 NAG CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O SMILES CACTVS 3.370 50202 NAG InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1 InChI InChI 1.03 50202 NAG O=C(NC1C(O)C(O)C(OC1O)CO)C SMILES ACDLabs 12.01 50202 NAG OVRNDRQMDRJTHS-FMDGEEDCSA-N InChIKey InChI 1.03 50202 NAG stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 2-(acetylamino)-2-deoxy-beta-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 12.01 50202 NAG DGlcpNAcb 'CONDENSED IUPAC CARBOHYDRATE SYMBOL' GMML 1.0 50202 NAG GlcNAc 'SNFG CARBOHYDRATE SYMBOL' GMML 1.0 50202 NAG N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 50202 NAG N-acetyl-b-D-glucopyranosamine 'COMMON NAME' GMML 1.0 50202 NAG b-D-GlcpNAc 'IUPAC CARBOHYDRATE SYMBOL' PDB-CARE 1.0 50202 NAG stop_ loop_ _PDBX_chem_comp_feature.Type _PDBX_chem_comp_feature.Value _PDBX_chem_comp_feature.Source _PDBX_chem_comp_feature.Support _PDBX_chem_comp_feature.Entry_ID _PDBX_chem_comp_feature.Comp_ID 'CARBOHYDRATE ANOMER' beta PDB . 50202 NAG 'CARBOHYDRATE ISOMER' D PDB . 50202 NAG 'CARBOHYDRATE RING' pyranose PDB . 50202 NAG stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . R 0 . . . 1 no no . . . . 7.396 . 28.163 . 26.662 . 0.185 1.082 -0.421 1 . 50202 NAG C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . 6.973 . 29.233 . 27.644 . 0.790 -0.220 0.112 2 . 50202 NAG C3 C3 C3 C3 . C . . R 0 . . . 1 no no . . . . 7.667 . 29.055 . 29.000 . -0.124 -1.390 -0.265 3 . 50202 NAG C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . 7.573 . 27.588 . 29.490 . -1.526 -1.129 0.294 4 . 50202 NAG C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 7.902 . 26.592 . 28.373 . -2.042 0.207 -0.246 5 . 50202 NAG C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 7.599 . 25.173 . 28.797 . -3.417 0.504 0.355 6 . 50202 NAG C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 6.291 . 31.299 . 26.595 . 3.197 0.157 0.076 7 . 50202 NAG C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 6.684 . 32.649 . 26.036 . 4.559 -0.052 -0.533 8 . 50202 NAG N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 7.268 . 30.545 . 27.089 . 2.114 -0.422 -0.480 9 . 50202 NAG O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . 6.676 . 28.363 . 25.419 . 1.003 2.185 -0.024 10 . 50202 NAG O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 7.038 . 29.909 . 29.947 . 0.395 -2.600 0.291 11 . 50202 NAG O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 8.494 . 27.358 . 30.574 . -2.405 -2.180 -0.114 12 . 50202 NAG O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 7.104 . 26.875 . 27.206 . -1.130 1.248 0.113 13 . 50202 NAG O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 6.232 . 25.040 . 29.165 . -3.949 1.691 -0.236 14 . 50202 NAG O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . 5.114 . 30.936 . 26.562 . 3.074 0.845 1.067 15 . 50202 NAG H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 8.477 . 28.257 . 26.481 . 0.133 1.040 -1.509 16 . 50202 NAG H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 5.888 . 29.146 . 27.803 . 0.879 -0.163 1.197 17 . 50202 NAG H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 8.729 . 29.321 . 28.892 . -0.174 -1.478 -1.350 18 . 50202 NAG H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 6.544 . 27.403 . 29.831 . -1.483 -1.091 1.382 19 . 50202 NAG H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 8.971 . 26.674 . 28.128 . -2.123 0.154 -1.332 20 . 50202 NAG H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . 7.816 . 24.492 . 27.961 . -4.088 -0.333 0.157 21 . 50202 NAG H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . 8.232 . 24.910 . 29.657 . -3.320 0.645 1.431 22 . 50202 NAG H81 H81 H81 H81 . H . . N 0 . . . 1 no no . . . . 5.791 . 33.159 . 25.646 . 4.560 0.320 -1.558 23 . 50202 NAG H82 H82 H82 H82 . H . . N 0 . . . 1 no no . . . . 7.136 . 33.258 . 26.833 . 5.305 0.490 0.050 24 . 50202 NAG H83 H83 H83 H83 . H . . N 0 . . . 1 no no . . . . 7.411 . 32.511 . 25.222 . 4.799 -1.115 -0.532 25 . 50202 NAG HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 8.210 . 30.881 . 27.079 . 2.212 -0.973 -1.273 26 . 50202 NAG HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no yes . . . . 6.933 . 27.696 . 24.793 . 0.679 3.044 -0.328 27 . 50202 NAG HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no yes . . . . 7.459 . 29.809 . 30.793 . -0.135 -3.384 0.091 28 . 50202 NAG HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no yes . . . . 8.425 . 26.456 . 30.863 . -3.312 -2.079 0.206 29 . 50202 NAG HO6 HO6 HO6 HO6 . H . . N 0 . . . 1 no yes . . . . 6.060 . 24.143 . 29.428 . -4.822 1.940 0.099 30 . 50202 NAG stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 50202 NAG 2 . SING C1 O1 no N 2 . 50202 NAG 3 . SING C1 O5 no N 3 . 50202 NAG 4 . SING C1 H1 no N 4 . 50202 NAG 5 . SING C2 C3 no N 5 . 50202 NAG 6 . SING C2 N2 no N 6 . 50202 NAG 7 . SING C2 H2 no N 7 . 50202 NAG 8 . SING C3 C4 no N 8 . 50202 NAG 9 . SING C3 O3 no N 9 . 50202 NAG 10 . SING C3 H3 no N 10 . 50202 NAG 11 . SING C4 C5 no N 11 . 50202 NAG 12 . SING C4 O4 no N 12 . 50202 NAG 13 . SING C4 H4 no N 13 . 50202 NAG 14 . SING C5 C6 no N 14 . 50202 NAG 15 . SING C5 O5 no N 15 . 50202 NAG 16 . SING C5 H5 no N 16 . 50202 NAG 17 . SING C6 O6 no N 17 . 50202 NAG 18 . SING C6 H61 no N 18 . 50202 NAG 19 . SING C6 H62 no N 19 . 50202 NAG 20 . SING C7 C8 no N 20 . 50202 NAG 21 . SING C7 N2 no N 21 . 50202 NAG 22 . DOUB C7 O7 no N 22 . 50202 NAG 23 . SING C8 H81 no N 23 . 50202 NAG 24 . SING C8 H82 no N 24 . 50202 NAG 25 . SING C8 H83 no N 25 . 50202 NAG 26 . SING N2 HN2 no N 26 . 50202 NAG 27 . SING O1 HO1 no N 27 . 50202 NAG 28 . SING O3 HO3 no N 28 . 50202 NAG 29 . SING O4 HO4 no N 29 . 50202 NAG 30 . SING O6 HO6 no N 30 . 50202 NAG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50202 _Sample.ID 1 _Sample.Name 'Teixobactin 2:1 Lipid II' _Sample.Type Suspention _Sample.Sub_type . _Sample.Details 'Teixobactin 2:1 Lipid II in DOPC liposomes, 4% Lipid II 96% DOPC' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% H2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 [R4L10]Teixobactin 'Partially 13C, 15N labelled' . . 1 $entity_1 . . 400 . . nmol . . . . 50202 1 2 'Lipid II' 'Partially 13C, 15N labelled' . . 2 $entity_2 . . 200 . . nmol . . . . 50202 1 3 DOPC 'natural abundance' . . . . . . 4800 . . nmol . . . . 50202 1 4 'Phosphate buffer' 'natural abundance' . . . . . . 25 . . mM . . . . 50202 1 5 NaCl 'natural abundance' . . . . . . 25 . . mM . . . . 50202 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 50202 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Teixobactin liposomes' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 50202 1 pH 7 . pH 50202 1 pressure 1 . atm 50202 1 temperature 305 . K 50202 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50202 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 50202 1 . processing 50202 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50202 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 50202 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50202 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '950 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50202 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name '700 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50202 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 13C/13C PDSD' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50202 1 2 '2D 13C/13C TOBSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50202 1 3 '2D 1H-15N' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50202 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50202 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50202 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50202 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50202 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Teixobactin-Lipid2 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 adamantane 'methylene carbons' . . . . ppm 31.48 external direct 1 . . . . . 50202 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 50202 1 N 15 Histidine nitrogen . . . . ppm 175.17 external direct 1 . . . . . 50202 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50202 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name [R4L10]Teixobactin_Bound_DOPC _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.03 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.5 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 3 '2D 1H-15N' . . . 50202 1 4 '3D HNCA' . . . 50202 1 5 '3D HNCO' . . . 50202 1 6 '3D CBCA(CO)NH' . . . 50202 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50202 1 2 $software_2 . . 50202 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 ILE H H 1 8.39 0.03 . 1 . . . . . 2 ILE H . 50202 1 2 . 1 . 1 2 2 ILE C C 13 172.75 0.3 . 1 . . . . . 2 ILE C . 50202 1 3 . 1 . 1 2 2 ILE CA C 13 59.16 0.3 . 1 . . . . . 2 ILE CA . 50202 1 4 . 1 . 1 2 2 ILE CB C 13 42.43 0.3 . 1 . . . . . 2 ILE CB . 50202 1 5 . 1 . 1 2 2 ILE CG1 C 13 27.31 0.3 . 1 . . . . . 2 ILE CG1 . 50202 1 6 . 1 . 1 2 2 ILE CG2 C 13 16.85 0.3 . 1 . . . . . 2 ILE CG2 . 50202 1 7 . 1 . 1 2 2 ILE CD1 C 13 14.97 0.3 . 1 . . . . . 2 ILE CD1 . 50202 1 8 . 1 . 1 2 2 ILE N N 15 129.52 0.5 . 1 . . . . . 2 ILE N . 50202 1 9 . 1 . 1 3 3 SER H H 1 9.35 0.03 . 1 . . . . . 3 SER H . 50202 1 10 . 1 . 1 3 3 SER C C 13 172.47 0.3 . 1 . . . . . 3 SER C . 50202 1 11 . 1 . 1 3 3 SER CA C 13 57.14 0.3 . 1 . . . . . 3 SER CA . 50202 1 12 . 1 . 1 3 3 SER CB C 13 66.69 0.3 . 1 . . . . . 3 SER CB . 50202 1 13 . 1 . 1 3 3 SER N N 15 119.74 0.5 . 1 . . . . . 3 SER N . 50202 1 14 . 1 . 1 6 6 ILE H H 1 8.45 0.03 . 1 . . . . . 6 ILE H . 50202 1 15 . 1 . 1 6 6 ILE C C 13 176.18 0.3 . 1 . . . . . 6 ILE C . 50202 1 16 . 1 . 1 6 6 ILE CA C 13 57.26 0.3 . 1 . . . . . 6 ILE CA . 50202 1 17 . 1 . 1 6 6 ILE CB C 13 38.51 0.3 . 1 . . . . . 6 ILE CB . 50202 1 18 . 1 . 1 6 6 ILE CG1 C 13 26.82 0.3 . 1 . . . . . 6 ILE CG1 . 50202 1 19 . 1 . 1 6 6 ILE CG2 C 13 18.11 0.3 . 1 . . . . . 6 ILE CG2 . 50202 1 20 . 1 . 1 6 6 ILE CD1 C 13 12.26 0.3 . 1 . . . . . 6 ILE CD1 . 50202 1 21 . 1 . 1 6 6 ILE N N 15 121.26 0.5 . 1 . . . . . 6 ILE N . 50202 1 22 . 1 . 1 7 7 SER H H 1 11.57 0.03 . 1 . . . . . 7 SER H . 50202 1 23 . 1 . 1 7 7 SER C C 13 176.96 0.3 . 1 . . . . . 7 SER C . 50202 1 24 . 1 . 1 7 7 SER CA C 13 61.01 0.3 . 1 . . . . . 7 SER CA . 50202 1 25 . 1 . 1 7 7 SER CB C 13 65.07 0.3 . 1 . . . . . 7 SER CB . 50202 1 26 . 1 . 1 7 7 SER N N 15 127.09 0.5 . 1 . . . . . 7 SER N . 50202 1 27 . 1 . 1 9 9 ALA H H 1 8.6 0.03 . 1 . . . . . 9 ALA H . 50202 1 28 . 1 . 1 9 9 ALA C C 13 178.02 0.3 . 1 . . . . . 9 ALA C . 50202 1 29 . 1 . 1 9 9 ALA CA C 13 55.8 0.3 . 1 . . . . . 9 ALA CA . 50202 1 30 . 1 . 1 9 9 ALA CB C 13 18.57 0.3 . 1 . . . . . 9 ALA CB . 50202 1 31 . 1 . 1 9 9 ALA N N 15 126.81 0.5 . 1 . . . . . 9 ALA N . 50202 1 32 . 1 . 1 10 10 LEU H H 1 9.25 0.03 . 1 . . . . . 10 LEU H . 50202 1 33 . 1 . 1 10 10 LEU C C 13 176.05 0.3 . 1 . . . . . 10 LEU C . 50202 1 34 . 1 . 1 10 10 LEU CA C 13 55.38 0.3 . 1 . . . . . 10 LEU CA . 50202 1 35 . 1 . 1 10 10 LEU CB C 13 42.52 0.3 . 1 . . . . . 10 LEU CB . 50202 1 36 . 1 . 1 10 10 LEU CG C 13 27.2 0.3 . 1 . . . . . 10 LEU CG . 50202 1 37 . 1 . 1 10 10 LEU CD1 C 13 26.44 0.3 . 1 . . . . . 10 LEU CD1 . 50202 1 38 . 1 . 1 10 10 LEU CD2 C 13 23.51 0.3 . 1 . . . . . 10 LEU CD2 . 50202 1 39 . 1 . 1 10 10 LEU N N 15 114.76 0.5 . 1 . . . . . 10 LEU N . 50202 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 50202 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name LipidII_Bound_DOPC _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.03 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.5 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 3 '2D 1H-15N' . . . 50202 2 4 '3D HNCA' . . . 50202 2 5 '3D HNCO' . . . 50202 2 6 '3D CBCA(CO)NH' . . . 50202 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50202 2 2 $software_2 . . 50202 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 . 2 1 1 DAL C C 13 176.86 0.3 . 1 . . . . . 1 DAL C . 50202 2 2 . 2 . 2 1 1 DAL CA C 13 52.85 0.3 . 1 . . . . . 1 DAL CA . 50202 2 3 . 2 . 2 1 1 DAL CB C 13 19.82 0.3 . 1 . . . . . 1 DAL CB . 50202 2 4 . 2 . 2 2 2 DGL CA C 13 34.97 0.3 . 1 . . . . . 2 DGL CA . 50202 2 5 . 2 . 2 2 2 DGL CB C 13 31.32 0.3 . 1 . . . . . 2 DGL CB . 50202 2 6 . 2 . 2 2 2 DGL CG C 13 57.52 0.3 . 1 . . . . . 2 DGL CG . 50202 2 7 . 2 . 2 2 2 DGL CD C 13 180.31 0.3 . 1 . . . . . 2 DGL CD . 50202 2 8 . 2 . 2 3 3 LYS CA C 13 57.3 0.3 . 1 . . . . . 3 LYS CA . 50202 2 9 . 2 . 2 3 3 LYS CB C 13 33.36 0.3 . 1 . . . . . 3 LYS CB . 50202 2 10 . 2 . 2 3 3 LYS CG C 13 25.35 0.3 . 1 . . . . . 3 LYS CG . 50202 2 11 . 2 . 2 3 3 LYS CD C 13 29.67 0.3 . 1 . . . . . 3 LYS CD . 50202 2 12 . 2 . 2 3 3 LYS CE C 13 42.69 0.3 . 1 . . . . . 3 LYS CE . 50202 2 13 . 2 . 2 6 6 MUB C1 C 13 97.91 0.3 . 1 . . . . . 6 NAM C1 . 50202 2 14 . 2 . 2 6 6 MUB C2 C 13 56.52 0.3 . 1 . . . . . 6 NAM C2 . 50202 2 15 . 2 . 2 6 6 MUB C3 C 13 81.47 0.3 . 1 . . . . . 6 NAM C3 . 50202 2 16 . 2 . 2 6 6 MUB C4 C 13 73.24 0.3 . 1 . . . . . 6 NAM C4 . 50202 2 17 . 2 . 2 6 6 MUB C5 C 13 76.11 0.3 . 1 . . . . . 6 NAM C5 . 50202 2 18 . 2 . 2 6 6 MUB C6 C 13 62.43 0.3 . 1 . . . . . 6 NAM C6 . 50202 2 19 . 2 . 2 6 6 MUB C7 C 13 176.51 0.3 . 1 . . . . . 6 NAM C7 . 50202 2 20 . 2 . 2 6 6 MUB C8 C 13 25.47 0.3 . 1 . . . . . 6 NAM C8 . 50202 2 21 . 2 . 2 6 6 MUB C9 C 13 81.27 0.3 . 1 . . . . . 6 NAM C9 . 50202 2 22 . 2 . 2 6 6 MUB C10 C 13 178.4 0.3 . 1 . . . . . 6 NAM C10 . 50202 2 23 . 2 . 2 6 6 MUB C11 C 13 21.59 0.3 . 1 . . . . . 6 NAM C11 . 50202 2 24 . 2 . 2 7 7 NAG C1 C 13 101.4 0.3 . 1 . . . . . 7 NAG C1 . 50202 2 25 . 2 . 2 7 7 NAG C2 C 13 58.83 0.3 . 1 . . . . . 7 NAG C2 . 50202 2 26 . 2 . 2 7 7 NAG C3 C 13 76.29 0.3 . 1 . . . . . 7 NAG C3 . 50202 2 27 . 2 . 2 7 7 NAG C4 C 13 73.33 0.3 . 1 . . . . . 7 NAG C4 . 50202 2 28 . 2 . 2 7 7 NAG C5 C 13 76.06 0.3 . 1 . . . . . 7 NAG C5 . 50202 2 29 . 2 . 2 7 7 NAG C6 C 13 64.1 0.3 . 1 . . . . . 7 NAG C6 . 50202 2 30 . 2 . 2 7 7 NAG C7 C 13 176.51 0.3 . 1 . . . . . 7 NAG C7 . 50202 2 31 . 2 . 2 7 7 NAG C8 C 13 25.47 0.3 . 1 . . . . . 7 NAG C8 . 50202 2 stop_ save_