data_51630 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51630 _Entry.Title ; Clovibactin-Lipid II bound state ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-09-16 _Entry.Accession_date 2022-09-16 _Entry.Last_release_date 2022-09-16 _Entry.Original_release_date 2022-09-16 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _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 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _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 Markus Weingarth . . . . 51630 2 Rhythm Shukla . . . 0000-0003-1792-6582 51630 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'NMR group, Utrecht University' . 51630 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 51630 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 75 51630 '15N chemical shifts' 10 51630 '1H chemical shifts' 10 51630 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 2 . . 2023-11-06 2022-09-16 update BMRB 'update entry citation' 51630 1 . . 2023-06-23 2022-09-16 original author 'original release' 51630 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51629 'Clovibactin unbound state' 51630 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51630 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37611581 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; An antibiotic from an uncultured bacterium binds to an immutable target ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Cell _Citation.Journal_name_full Cell _Citation.Journal_volume 186 _Citation.Journal_issue 19 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1097-4172 _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 4059 _Citation.Page_last 4073 _Citation.Year 2023 _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 Rhythm Shukla R. . . . 51630 1 2 Aaron Peoples A. J. . . 51630 1 3 Kevin Ludwig K. C. . . 51630 1 4 Sourav Maity S. . . . 51630 1 5 Maik Derks . . . . 51630 1 6 Stefania 'De Benedetti' S. . . . 51630 1 7 Annika Krueger A. M. . . 51630 1 8 Bram Vermeulen . . . . 51630 1 9 Theresa Harbig T. . . . 51630 1 10 Francesca Lavore F. . . . 51630 1 11 Raj Kumar R. . . . 51630 1 12 Rodrigo Honorato R. V. . . 51630 1 13 Fabian Grein F. . . . 51630 1 14 Kay Nieselt K. . . . 51630 1 15 Yangping Liu Y. . . . 51630 1 16 Alexandre Bonvin . . . . 51630 1 17 Marc Baldus M. . . . 51630 1 18 Ulrich Kubitscheck U. . . . 51630 1 19 Eefjan Breukink E. . . . 51630 1 20 Catherine Achorn C. . . . 51630 1 21 Anthony Nitti A. . . . 51630 1 22 Christopher Schwalen C. J. . . 51630 1 23 Amy Spoering A. L. . . 51630 1 24 'Losee Lucy' Ling L. L. . . 51630 1 25 Dallas Hughes D. . . . 51630 1 26 Moreno Lelli M. . . . 51630 1 27 Wouter Roos W. H. . . 51630 1 28 Kim Lewis K. . . . 51630 1 29 Tanja Schneider T. . . . 51630 1 30 Markus Weingarth M. . . . 51630 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51630 _Assembly.ID 1 _Assembly.Name 'Clovibactin-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 . _Assembly.Molecules_in_chemical_exchange yes _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 Clovibactin 1 $entity_1 . . yes native no no . . . 51630 1 2 'Lipid II' 2 $entity_2 . . yes native no no . . . 51630 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51630 _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 ; FXXSXALL ; _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 no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 8 _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 . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 antibiotic 51630 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 . PHE . 51630 1 2 . DLE . 51630 1 3 . DLY . 51630 1 4 . SER . 51630 1 5 . HYN . 51630 1 6 . ALA . 51630 1 7 . LEU . 51630 1 8 . LEU . 51630 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 . PHE 1 1 51630 1 . DLE 2 2 51630 1 . DLY 3 3 51630 1 . SER 4 4 51630 1 . HYN 5 5 51630 1 . ALA 6 6 51630 1 . LEU 7 7 51630 1 . LEU 8 8 51630 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 51630 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 ; AXKAAXX ; _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 no _Entity.Nstd_linkage no _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 'peptidoglycan biosynthesis' 51630 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 . ALA . 51630 2 2 . DGL . 51630 2 3 . LYS . 51630 2 4 . ALA . 51630 2 5 . ALA . 51630 2 6 . MUB . 51630 2 7 . NAG . 51630 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 . ALA 1 1 51630 2 . DGL 2 2 51630 2 . LYS 3 3 51630 2 . ALA 4 4 51630 2 . ALA 5 5 51630 2 . MUB 6 6 51630 2 . NAG 7 7 51630 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 51630 _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 . 1597781 organism . 'Eleftheria terrae' 'Eleftheria terrae' . . Bacteria . Eleftheria terrae . . . . . . . . . . . . . 51630 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 51630 _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 . 'purified from the natural source' . . . . . . . . . . . . . . . . 51630 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DLE _Chem_comp.Entry_ID 51630 _Chem_comp.ID DLE _Chem_comp.Provenance PDB _Chem_comp.Name D-LEUCINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DLE _Chem_comp.PDB_code DLE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code L _Chem_comp.Three_letter_code DLE _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/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 _Chem_comp.Mon_nstd_flag no _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 no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1GMK _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)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 51630 DLE CC(C)C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 51630 DLE CC(C)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51630 DLE CC(C)C[CH](N)C(O)=O SMILES CACTVS 3.341 51630 DLE InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 InChI InChI 1.03 51630 DLE O=C(O)C(N)CC(C)C SMILES ACDLabs 10.04 51630 DLE ROHFNLRQFUQHCH-RXMQYKEDSA-N InChIKey InChI 1.03 51630 DLE 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-amino-4-methyl-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51630 DLE D-leucine 'SYSTEMATIC NAME' ACDLabs 10.04 51630 DLE 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 N N . . . . 13.228 . -0.750 . 7.284 . 1.579 0.865 -0.459 1 . 51630 DLE CA CA CA CA . C . . R 0 . . . 1 N N . . . . 12.726 . -1.779 . 8.236 . 0.165 0.466 -0.464 2 . 51630 DLE CB CB CB CB . C . . N 0 . . . 1 N N . . . . 11.198 . -1.770 . 8.316 . -0.068 -0.596 0.610 3 . 51630 DLE CG CG CG CG . C . . N 0 . . . 1 N N . . . . 10.552 . -0.587 . 9.017 . 0.176 0.012 1.992 4 . 51630 DLE CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 N N . . . . 9.440 . 0.069 . 8.179 . -0.879 1.083 2.272 5 . 51630 DLE CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 N N . . . . 9.991 . -1.069 . 10.349 . 0.086 -1.083 3.055 6 . 51630 DLE C C C C . C . . N 0 . . . 1 N N . . . . 13.370 . -1.627 . 9.629 . -0.192 -0.096 -1.815 7 . 51630 DLE O O O O . O . . N 0 . . . 1 N N . . . . 13.261 . -0.584 . 10.279 . 0.647 -0.660 -2.477 8 . 51630 DLE OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 14.037 . -2.675 . 10.093 . -1.444 0.027 -2.284 9 . 51630 DLE H H H H . H . . N 0 . . . 1 N N . . . . 14.246 . -0.756 . 7.230 . 1.708 1.485 -1.245 10 . 51630 DLE H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 12.871 . 0.177 . 7.514 . 2.115 0.033 -0.655 11 . 51630 DLE HA HA HA HA . H . . N 0 . . . 1 N N . . . . 13.031 . -2.775 . 7.839 . -0.457 1.336 -0.256 12 . 51630 DLE HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 10.771 . -1.873 . 7.291 . 0.617 -1.429 0.452 13 . 51630 DLE HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 10.844 . -2.718 . 8.783 . -1.095 -0.955 0.548 14 . 51630 DLE HG HG HG HG . H . . N 0 . . . 1 N N . . . . 11.330 . 0.195 . 9.171 . 1.168 0.463 2.019 15 . 51630 DLE HD11 HD11 HD11 1HD1 . H . . N 0 . . . 0 N N . . . . 8.965 . 0.937 . 8.693 . -0.704 1.517 3.256 16 . 51630 DLE HD12 HD12 HD12 2HD1 . H . . N 0 . . . 0 N N . . . . 9.818 . 0.360 . 7.171 . -0.814 1.864 1.514 17 . 51630 DLE HD13 HD13 HD13 3HD1 . H . . N 0 . . . 0 N N . . . . 8.673 . -0.681 . 7.874 . -1.871 0.631 2.244 18 . 51630 DLE HD21 HD21 HD21 1HD2 . H . . N 0 . . . 0 N N . . . . 9.516 . -0.200 . 10.863 . -0.930 -1.475 3.088 19 . 51630 DLE HD22 HD22 HD22 2HD2 . H . . N 0 . . . 0 N N . . . . 9.295 . -1.932 . 10.234 . 0.777 -1.889 2.807 20 . 51630 DLE HD23 HD23 HD23 3HD2 . H . . N 0 . . . 0 N N . . . . 10.758 . -1.575 . 10.980 . 0.347 -0.668 4.028 21 . 51630 DLE HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 14.433 . -2.581 . 10.951 . -1.674 -0.334 -3.150 22 . 51630 DLE 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 N N 1 . 51630 DLE 2 . SING N H N N 2 . 51630 DLE 3 . SING N H2 N N 3 . 51630 DLE 4 . SING CA CB N N 4 . 51630 DLE 5 . SING CA C N N 5 . 51630 DLE 6 . SING CA HA N N 6 . 51630 DLE 7 . SING CB CG N N 7 . 51630 DLE 8 . SING CB HB2 N N 8 . 51630 DLE 9 . SING CB HB3 N N 9 . 51630 DLE 10 . SING CG CD1 N N 10 . 51630 DLE 11 . SING CG CD2 N N 11 . 51630 DLE 12 . SING CG HG N N 12 . 51630 DLE 13 . SING CD1 HD11 N N 13 . 51630 DLE 14 . SING CD1 HD12 N N 14 . 51630 DLE 15 . SING CD1 HD13 N N 15 . 51630 DLE 16 . SING CD2 HD21 N N 16 . 51630 DLE 17 . SING CD2 HD22 N N 17 . 51630 DLE 18 . SING CD2 HD23 N N 18 . 51630 DLE 19 . DOUB C O N N 19 . 51630 DLE 20 . SING C OXT N N 20 . 51630 DLE 21 . SING OXT HXT N N 21 . 51630 DLE stop_ save_ save_chem_comp_DLY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DLY _Chem_comp.Entry_ID 51630 _Chem_comp.ID DLY _Chem_comp.Provenance PDB _Chem_comp.Name D-LYSINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DLY _Chem_comp.PDB_code DLY _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code K _Chem_comp.Three_letter_code DLY _Chem_comp.Number_atoms_all 24 _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/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1 _Chem_comp.Mon_nstd_flag no _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 H14 N2 O2' _Chem_comp.Formula_weight 146.188 _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 1C4B _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(CCN)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 51630 DLY C(CCN)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51630 DLY InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1 InChI InChI 1.03 51630 DLY KDXKERNSBIXSRK-RXMQYKEDSA-N InChIKey InChI 1.03 51630 DLY NCCCC[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 51630 DLY NCCCC[CH](N)C(O)=O SMILES CACTVS 3.341 51630 DLY O=C(O)C(N)CCCCN SMILES ACDLabs 10.04 51630 DLY 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)-2,6-diaminohexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51630 DLY D-lysine 'SYSTEMATIC NAME' ACDLabs 10.04 51630 DLY 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 N N . . . . 1.958 . -1.185 . 0.419 . 1.770 0.232 -1.331 1 . 51630 DLY CA CA CA CA . C . . R 0 . . . 1 N N . . . . 2.544 . 0.113 . 0.712 . 0.326 0.498 -1.348 2 . 51630 DLY C C C C . C . . N 0 . . . 1 N N . . . . 1.902 . 1.172 . -0.185 . -0.271 -0.054 -2.616 3 . 51630 DLY O O O O . O . . N 0 . . . 1 N N . . . . 0.678 . 1.242 . -0.292 . 0.220 -1.024 -3.143 4 . 51630 DLY CB CB CB CB . C . . N 0 . . . 1 N N . . . . 2.435 . 0.424 . 2.206 . -0.329 -0.173 -0.140 5 . 51630 DLY CG CG CG CG . C . . N 0 . . . 1 N N . . . . 2.618 . -0.842 . 3.046 . 0.277 0.387 1.147 6 . 51630 DLY CD CD CD CD . C . . N 0 . . . 1 N N . . . . 1.297 . -1.601 . 3.190 . -0.378 -0.283 2.355 7 . 51630 DLY CE CE CE CE . C . . N 0 . . . 1 N N . . . . 1.544 . -3.098 . 3.389 . 0.228 0.277 3.642 8 . 51630 DLY NZ NZ NZ NZ . N . . N 0 . . . 1 N N . . . . 1.361 . -3.467 . 4.810 . -0.401 -0.367 4.802 9 . 51630 DLY OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 2.756 . 1.971 . -0.809 . -1.350 0.530 -3.160 10 . 51630 DLY H H H H . H . . N 0 . . . 1 N N . . . . 0.978 . -1.170 . 0.222 . 2.143 0.602 -2.193 11 . 51630 DLY H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 2.024 . -1.424 . -0.570 . 1.882 -0.769 -1.373 12 . 51630 DLY HA HA HA HA . H . . N 0 . . . 1 N N . . . . 3.606 . 0.053 . 0.471 . 0.153 1.573 -1.304 13 . 51630 DLY HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 1.462 . 0.868 . 2.419 . -0.157 -1.248 -0.184 14 . 51630 DLY HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 3.189 . 1.161 . 2.484 . -1.401 0.023 -0.152 15 . 51630 DLY HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . 2.999 . -0.577 . 4.031 . 0.104 1.463 1.191 16 . 51630 DLY HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . 3.363 . -1.486 . 2.579 . 1.349 0.191 1.159 17 . 51630 DLY HD2 HD2 HD2 1HD . H . . N 0 . . . 1 N N . . . . 0.685 . -1.444 . 2.301 . -0.206 -1.359 2.311 18 . 51630 DLY HD3 HD3 HD3 2HD . H . . N 0 . . . 1 N N . . . . 0.737 . -1.204 . 4.036 . -1.450 -0.087 2.343 19 . 51630 DLY HE2 HE2 HE2 1HE . H . . N 0 . . . 1 N N . . . . 2.554 . -3.352 . 3.067 . 0.055 1.352 3.686 20 . 51630 DLY HE3 HE3 HE3 2HE . H . . N 0 . . . 1 N N . . . . 0.857 . -3.671 . 2.766 . 1.300 0.080 3.655 21 . 51630 DLY HZ1 HZ1 HZ1 1HZ . H . . N 0 . . . 1 N N . . . . 0.413 . -3.297 . 5.129 . 0.027 0.031 5.624 22 . 51630 DLY HZ2 HZ2 HZ2 2HZ . H . . N 0 . . . 1 N N . . . . 1.976 . -2.941 . 5.422 . -1.367 -0.074 4.808 23 . 51630 DLY HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 2.357 . 2.628 . -1.366 . -1.734 0.175 -3.974 24 . 51630 DLY 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 N N 1 . 51630 DLY 2 . SING N H N N 2 . 51630 DLY 3 . SING N H2 N N 3 . 51630 DLY 4 . SING CA C N N 4 . 51630 DLY 5 . SING CA CB N N 5 . 51630 DLY 6 . SING CA HA N N 6 . 51630 DLY 7 . DOUB C O N N 7 . 51630 DLY 8 . SING C OXT N N 8 . 51630 DLY 9 . SING CB CG N N 9 . 51630 DLY 10 . SING CB HB2 N N 10 . 51630 DLY 11 . SING CB HB3 N N 11 . 51630 DLY 12 . SING CG CD N N 12 . 51630 DLY 13 . SING CG HG2 N N 13 . 51630 DLY 14 . SING CG HG3 N N 14 . 51630 DLY 15 . SING CD CE N N 15 . 51630 DLY 16 . SING CD HD2 N N 16 . 51630 DLY 17 . SING CD HD3 N N 17 . 51630 DLY 18 . SING CE NZ N N 18 . 51630 DLY 19 . SING CE HE2 N N 19 . 51630 DLY 20 . SING CE HE3 N N 20 . 51630 DLY 21 . SING NZ HZ1 N N 21 . 51630 DLY 22 . SING NZ HZ2 N N 22 . 51630 DLY 23 . SING OXT HXT N N 23 . 51630 DLY stop_ save_ save_chem_comp_HYN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HYN _Chem_comp.Entry_ID 51630 _Chem_comp.ID HYN _Chem_comp.Provenance PDB _Chem_comp.Name imidazolidine-2,4-dione _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HYN _Chem_comp.PDB_code HYN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HYN _Chem_comp.Number_atoms_all 11 _Chem_comp.Number_atoms_nh 7 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7) _Chem_comp.Mon_nstd_flag no _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 Hydantoin _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H4 N2 O2' _Chem_comp.Formula_weight 100.076 _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 3CL7 _Chem_comp.Processing_site PDBJ _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 C1C(=O)NC(=O)N1 SMILES 'OpenEye OEToolkits' 1.5.0 51630 HYN C1C(=O)NC(=O)N1 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51630 HYN InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7) InChI InChI 1.03 51630 HYN O=C1CNC(=O)N1 SMILES CACTVS 3.341 51630 HYN O=C1CNC(=O)N1 SMILES_CANONICAL CACTVS 3.341 51630 HYN O=C1NC(=O)NC1 SMILES ACDLabs 10.04 51630 HYN WJRBRSLFGCUECM-UHFFFAOYSA-N InChIKey InChI 1.03 51630 HYN 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 imidazolidine-2,4-dione 'SYSTEMATIC NAME' ACDLabs 10.04 51630 HYN imidazolidine-2,4-dione 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51630 HYN 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 O O O O . O . . N 0 . . . 1 N N . . . . 17.911 . 9.873 . -28.444 . -2.296 -0.534 -0.001 1 . 51630 HYN C C C C . C . . N 0 . . . 1 N N . . . . 17.240 . 9.824 . -27.337 . -1.146 -0.151 -0.001 2 . 51630 HYN C1 C1 C1 C1 . C . . N 0 . . . 1 N N . . . . 16.383 . 8.647 . -27.042 . -0.659 1.284 0.001 3 . 51630 HYN N N N N . N . . N 0 . . . 1 N N . . . . 15.853 . 9.143 . -25.768 . 0.808 1.152 0.001 4 . 51630 HYN N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 17.280 . 10.840 . -26.495 . -0.034 -0.913 0.003 5 . 51630 HYN C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 16.430 . 10.358 . -25.551 . 1.076 -0.166 -0.001 6 . 51630 HYN O1 O1 O1 O1 . O . . N 0 . . . 1 N N . . . . 16.115 . 11.041 . -24.497 . 2.201 -0.627 -0.002 7 . 51630 HYN H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . 15.613 . 8.452 . -27.802 . -0.997 1.805 -0.895 8 . 51630 HYN H1A H1A H1A H1A . H . . N 0 . . . 1 N N . . . . 16.882 . 7.667 . -27.020 . -0.997 1.803 0.897 9 . 51630 HYN HN HN HN HN . H . . N 0 . . . 1 N N . . . . 15.196 . 8.679 . -25.174 . 1.455 1.875 0.001 10 . 51630 HYN HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 17.783 . 11.703 . -26.539 . -0.038 -1.883 0.007 11 . 51630 HYN 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 . DOUB O C N N 1 . 51630 HYN 2 . SING C C1 N N 2 . 51630 HYN 3 . SING C N1 N N 3 . 51630 HYN 4 . SING C1 N N N 4 . 51630 HYN 5 . SING N C2 N N 5 . 51630 HYN 6 . SING N1 C2 N N 6 . 51630 HYN 7 . DOUB C2 O1 N N 7 . 51630 HYN 8 . SING C1 H1 N N 8 . 51630 HYN 9 . SING C1 H1A N N 9 . 51630 HYN 10 . SING N HN N N 10 . 51630 HYN 11 . SING N1 HN1 N N 11 . 51630 HYN stop_ save_ save_chem_comp_DGL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DGL _Chem_comp.Entry_ID 51630 _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 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _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 no _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 51630 DGL C(CC(=O)O)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 51630 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 51630 DGL N[C@H](CCC(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.370 51630 DGL N[CH](CCC(O)=O)C(O)=O SMILES CACTVS 3.370 51630 DGL O=C(O)C(N)CCC(=O)O SMILES ACDLabs 12.01 51630 DGL WHUUTDBJXJRKMK-GSVOUGTGSA-N InChIKey InChI 1.03 51630 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 51630 DGL 'D-glutamic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 51630 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 N N . . . . 15.813 . -4.736 . 28.474 . -1.198 1.861 -0.122 1 . 51630 DGL CA CA CA CA . C . . R 0 . . . 1 N N . . . . 14.782 . -5.702 . 28.834 . -1.130 0.510 0.451 2 . 51630 DGL C C C C . C . . N 0 . . . 1 N N . . . . 14.875 . -6.180 . 30.276 . -2.352 -0.272 0.040 3 . 51630 DGL O O O O . O . . N 0 . . . 1 N N . . . . 14.832 . -7.381 . 30.553 . -2.999 0.079 -0.918 4 . 51630 DGL CB CB CB CB . C . . N 0 . . . 1 N N . . . . 13.397 . -5.090 . 28.574 . 0.125 -0.199 -0.062 5 . 51630 DGL CG CG CG CG . C . . N 0 . . . 1 N N . . . . 13.060 . -4.844 . 27.093 . 1.368 0.525 0.460 6 . 51630 DGL CD CD CD CD . C . . N 0 . . . 1 N N . . . . 13.663 . -3.568 . 26.500 . 2.605 -0.173 -0.045 7 . 51630 DGL OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 N N . . . . 14.422 . -2.859 . 27.182 . 2.502 -1.149 -0.750 8 . 51630 DGL OE2 OE2 OE2 OE2 . O . . N 0 . . . 1 N N . . . . 13.367 . -3.264 . 25.323 . 3.820 0.290 0.289 9 . 51630 DGL OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 15.022 . -5.237 . 31.196 . -2.720 -1.357 0.738 10 . 51630 DGL H H H H . H . . N 0 . . . 1 N N . . . . 15.696 . -4.464 . 27.519 . -1.236 1.826 -1.129 11 . 51630 DGL H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 15.735 . -3.931 . 29.062 . -1.984 2.373 0.252 12 . 51630 DGL HA HA HA HA . H . . N 0 . . . 1 N N . . . . 14.940 . -6.589 . 28.203 . -1.091 0.577 1.538 13 . 51630 DGL HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 N N . . . . 12.645 . -5.785 . 28.976 . 0.130 -1.230 0.291 14 . 51630 DGL HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 N N . . . . 13.359 . -4.119 . 29.090 . 0.129 -0.188 -1.152 15 . 51630 DGL HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 N N . . . . 13.446 . -5.697 . 26.516 . 1.363 1.556 0.107 16 . 51630 DGL HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 N N . . . . 11.966 . -4.769 . 27.006 . 1.364 0.514 1.550 17 . 51630 DGL HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 N N . . . . 13.804 . -2.455 . 25.085 . 4.583 -0.191 -0.059 18 . 51630 DGL HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 15.084 . -5.639 . 32.055 . -3.510 -1.826 0.436 19 . 51630 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 N N 1 . 51630 DGL 2 . SING N H N N 2 . 51630 DGL 3 . SING N H2 N N 3 . 51630 DGL 4 . SING CA C N N 4 . 51630 DGL 5 . SING CA CB N N 5 . 51630 DGL 6 . SING CA HA N N 6 . 51630 DGL 7 . DOUB C O N N 7 . 51630 DGL 8 . SING C OXT N N 8 . 51630 DGL 9 . SING CB CG N N 9 . 51630 DGL 10 . SING CB HB2 N N 10 . 51630 DGL 11 . SING CB HB3 N N 11 . 51630 DGL 12 . SING CG CD N N 12 . 51630 DGL 13 . SING CG HG2 N N 13 . 51630 DGL 14 . SING CG HG3 N N 14 . 51630 DGL 15 . DOUB CD OE1 N N 15 . 51630 DGL 16 . SING CD OE2 N N 16 . 51630 DGL 17 . SING OE2 HE2 N N 17 . 51630 DGL 18 . SING OXT HXT N N 18 . 51630 DGL stop_ save_ save_chem_comp_MUB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MUB _Chem_comp.Entry_ID 51630 _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 no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _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 no _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 51630 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 51630 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 51630 MUB C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O)[CH]1NC(C)=O)C(O)=O SMILES CACTVS 3.341 51630 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 51630 MUB MNLRQHMNZILYPY-MDMHTWEWSA-N InChIKey InChI 1.03 51630 MUB O=C(O)C(OC1C(O)C(OC(O)C1NC(=O)C)CO)C SMILES ACDLabs 10.04 51630 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 51630 MUB 2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-alpha-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 51630 MUB MurNAc 'SNFG CARBOHYDRATE SYMBOL' GMML 1.0 51630 MUB a-D-GlcpNAc3 'IUPAC CARBOHYDRATE SYMBOL' PDB-CARE 1.0 51630 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 . 51630 MUB 'CARBOHYDRATE ISOMER' D PDB . 51630 MUB 'CARBOHYDRATE RING' pyranose PDB . 51630 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 N N . . . . -0.744 . 9.346 . -2.817 . 1.370 2.611 1.828 1 . 51630 MUB C2 C2 C2 C2 . C . . R 0 . . . 1 N N . . . . -0.305 . 10.579 . -3.591 . 1.297 1.601 0.676 2 . 51630 MUB C3 C3 C3 C3 . C . . R 0 . . . 1 N N . . . . -0.257 . 10.290 . -5.081 . 0.157 0.600 0.905 3 . 51630 MUB C4 C4 C4 C4 . C . . S 0 . . . 1 N N . . . . 0.439 . 8.944 . -5.283 . -1.154 1.294 1.291 4 . 51630 MUB C5 C5 C5 C5 . C . . R 0 . . . 1 N N . . . . -0.371 . 7.833 . -4.636 . -0.979 2.416 2.329 5 . 51630 MUB C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 0.516 . 6.858 . -3.884 . -0.872 1.912 3.767 6 . 51630 MUB C7 C7 C7 C7 . C . . N 0 . . . 1 N N . . . . -2.258 . 11.901 . -4.031 . 1.679 1.779 -1.778 7 . 51630 MUB C8 C8 C8 C8 . C . . N 0 . . . 1 N N . . . . -3.084 . 13.120 . -3.691 . 1.401 2.630 -2.973 8 . 51630 MUB C9 C9 C9 C9 . C . . R 0 . . . 1 N N . . . . 1.631 . 11.693 . -4.967 . -0.056 -1.583 1.745 9 . 51630 MUB C10 C10 C10 C10 . C . . N 0 . . . 1 N N . . . . 2.932 . 10.928 . -5.153 . 0.888 -2.408 0.896 10 . 51630 MUB C11 C11 C11 C11 . C . . N 0 . . . 1 N N . . . . 1.694 . 13.023 . -4.221 . -0.272 -2.220 3.106 11 . 51630 MUB O1 O1 O1 O1 . O . . N 0 . . . 1 N Y . . . . -1.711 . 9.690 . -1.887 . 2.406 3.552 1.554 12 . 51630 MUB O3 O3 O3 O3 . O . . N 0 . . . 1 N N . . . . 0.469 . 11.347 . -5.743 . 0.523 -0.304 1.947 13 . 51630 MUB O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 0.651 . 8.619 . -6.670 . -1.709 1.864 0.102 14 . 51630 MUB O5 O5 O5 O5 . O . . N 0 . . . 1 N N . . . . -1.322 . 8.373 . -3.693 . 0.119 3.275 1.999 15 . 51630 MUB O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . -0.222 . 6.098 . -2.935 . -2.062 1.217 4.089 16 . 51630 MUB O7 O7 O7 O7 . O . . N 0 . . . 1 N N . . . . -2.763 . 10.998 . -4.697 . 2.329 0.748 -1.909 17 . 51630 MUB O11 O11 O11 O11 . O . . N 0 . . . 1 N N . . . . 3.086 . 9.857 . -4.396 . 0.394 -3.645 0.631 18 . 51630 MUB O10 O10 O10 O10 . O . . N 0 . . . 1 N N . . . . 3.844 . 11.436 . -5.804 . 1.983 -2.029 0.500 19 . 51630 MUB N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . -1.164 . 11.712 . -3.327 . 1.148 2.270 -0.600 20 . 51630 MUB H1 H1 H1 1H . H . . N 0 . . . 1 N N . . . . 0.134 . 8.959 . -2.289 . 1.640 2.111 2.764 21 . 51630 MUB H2 H2 H2 2H . H . . N 0 . . . 1 N N . . . . 0.683 . 10.860 . -3.196 . 2.256 1.073 0.614 22 . 51630 MUB HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . -0.796 . 12.463 . -2.812 . 0.627 3.142 -0.630 23 . 51630 MUB H81 H81 H81 1H8 . H . . N 0 . . . 1 N N . . . . -3.920 . 13.186 . -4.361 . 2.323 2.982 -3.463 24 . 51630 MUB H82 H82 H82 2H8 . H . . N 0 . . . 1 N N . . . . -2.454 . 13.993 . -3.787 . 0.844 2.089 -3.754 25 . 51630 MUB H83 H83 H83 3H8 . H . . N 0 . . . 1 N N . . . . -3.431 . 13.035 . -2.675 . 0.812 3.541 -2.776 26 . 51630 MUB H3 H3 H3 3H . H . . N 0 . . . 1 N N . . . . -1.271 . 10.215 . -5.557 . 0.008 -0.001 0.000 27 . 51630 MUB H9 H9 H9 9H . H . . N 0 . . . 1 N N . . . . 1.140 . 10.966 . -4.250 . -1.004 -1.446 1.214 28 . 51630 MUB H111 H111 H111 1H11 . H . . N 0 . . . 0 N N . . . . 1.329 . 13.821 . -4.870 . 0.300 -3.150 3.198 29 . 51630 MUB H112 H112 H112 2H11 . H . . N 0 . . . 0 N N . . . . 2.698 . 13.222 . -3.966 . -1.327 -2.480 3.245 30 . 51630 MUB H113 H113 H113 3H11 . H . . N 0 . . . 0 N N . . . . 1.104 . 12.949 . -3.310 . 0.032 -1.554 3.920 31 . 51630 MUB H4A H4A H4A 4H . H . . N 0 . . . 1 N N . . . . 1.417 . 9.225 . -4.828 . -1.881 0.562 1.662 32 . 51630 MUB H5 H5 H5 5H . H . . N 0 . . . 1 N N . . . . -0.901 . 7.247 . -5.403 . -1.866 3.059 2.290 33 . 51630 MUB H61 H61 H61 1H6 . H . . N 0 . . . 1 N N . . . . 1.390 . 7.316 . -3.397 . -0.750 2.754 4.447 34 . 51630 MUB H62 H62 H62 2H6 . H . . N 0 . . . 1 N N . . . . 0.937 . 6.230 . -4.710 . -0.023 1.235 3.861 35 . 51630 MUB HO6 HO6 HO6 6HO . H . . N 0 . . . 1 N Y . . . . -0.679 . 6.623 . -2.264 . -2.491 1.705 4.813 36 . 51630 MUB H4 H4 H4 H4 . H . . N 0 . . . 1 N Y . . . . 1.084 . 7.782 . -6.795 . -1.965 1.121 -0.466 37 . 51630 MUB H1' H1' H1' H1' . H . . N 0 . . . 1 N N . . . . 3.899 . 9.379 . -4.512 . 0.979 -4.221 0.095 38 . 51630 MUB HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 N Y . . . . -1.985 . 8.920 . -1.403 . 3.054 3.094 0.997 39 . 51630 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 N N 1 . 51630 MUB 2 . SING C2 C3 N N 2 . 51630 MUB 3 . SING C3 C4 N N 3 . 51630 MUB 4 . SING C4 C5 N N 4 . 51630 MUB 5 . SING C5 C6 N N 5 . 51630 MUB 6 . SING C7 C8 N N 6 . 51630 MUB 7 . SING C9 C10 N N 7 . 51630 MUB 8 . SING C9 C11 N N 8 . 51630 MUB 9 . SING C1 O1 N N 9 . 51630 MUB 10 . SING C3 O3 N N 10 . 51630 MUB 11 . SING C9 O3 N N 11 . 51630 MUB 12 . SING C4 O4 N N 12 . 51630 MUB 13 . SING C1 O5 N N 13 . 51630 MUB 14 . SING C5 O5 N N 14 . 51630 MUB 15 . SING C6 O6 N N 15 . 51630 MUB 16 . DOUB C7 O7 N N 16 . 51630 MUB 17 . SING C10 O11 N N 17 . 51630 MUB 18 . DOUB C10 O10 N N 18 . 51630 MUB 19 . SING C2 N2 N N 19 . 51630 MUB 20 . SING C7 N2 N N 20 . 51630 MUB 21 . SING C1 H1 N N 21 . 51630 MUB 22 . SING C2 H2 N N 22 . 51630 MUB 23 . SING N2 HN2 N N 23 . 51630 MUB 24 . SING C8 H81 N N 24 . 51630 MUB 25 . SING C8 H82 N N 25 . 51630 MUB 26 . SING C8 H83 N N 26 . 51630 MUB 27 . SING C3 H3 N N 27 . 51630 MUB 28 . SING C9 H9 N N 28 . 51630 MUB 29 . SING C11 H111 N N 29 . 51630 MUB 30 . SING C11 H112 N N 30 . 51630 MUB 31 . SING C11 H113 N N 31 . 51630 MUB 32 . SING C4 H4A N N 32 . 51630 MUB 33 . SING C5 H5 N N 33 . 51630 MUB 34 . SING C6 H61 N N 34 . 51630 MUB 35 . SING C6 H62 N N 35 . 51630 MUB 36 . SING O6 HO6 N N 36 . 51630 MUB 37 . SING O4 H4 N N 37 . 51630 MUB 38 . SING O11 H1' N N 38 . 51630 MUB 39 . SING O1 HO1 N N 39 . 51630 MUB stop_ save_ save_chem_comp_NAG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NAG _Chem_comp.Entry_ID 51630 _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 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _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 no _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 51630 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 51630 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 51630 NAG CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O SMILES CACTVS 3.370 51630 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 51630 NAG O=C(NC1C(O)C(O)C(OC1O)CO)C SMILES ACDLabs 12.01 51630 NAG OVRNDRQMDRJTHS-FMDGEEDCSA-N InChIKey InChI 1.03 51630 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 51630 NAG DGlcpNAcb 'CONDENSED IUPAC CARBOHYDRATE SYMBOL' GMML 1.0 51630 NAG GlcNAc 'SNFG CARBOHYDRATE SYMBOL' GMML 1.0 51630 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 51630 NAG N-acetyl-b-D-glucopyranosamine 'COMMON NAME' GMML 1.0 51630 NAG b-D-GlcpNAc 'IUPAC CARBOHYDRATE SYMBOL' PDB-CARE 1.0 51630 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 . 51630 NAG 'CARBOHYDRATE ISOMER' D PDB . 51630 NAG 'CARBOHYDRATE RING' pyranose PDB . 51630 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 N N . . . . 7.396 . 28.163 . 26.662 . 0.185 1.082 -0.421 1 . 51630 NAG C2 C2 C2 C2 . C . . R 0 . . . 1 N N . . . . 6.973 . 29.233 . 27.644 . 0.790 -0.220 0.112 2 . 51630 NAG C3 C3 C3 C3 . C . . R 0 . . . 1 N N . . . . 7.667 . 29.055 . 29.000 . -0.124 -1.390 -0.265 3 . 51630 NAG C4 C4 C4 C4 . C . . S 0 . . . 1 N N . . . . 7.573 . 27.588 . 29.490 . -1.526 -1.129 0.294 4 . 51630 NAG C5 C5 C5 C5 . C . . R 0 . . . 1 N N . . . . 7.902 . 26.592 . 28.373 . -2.042 0.207 -0.246 5 . 51630 NAG C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 7.599 . 25.173 . 28.797 . -3.417 0.504 0.355 6 . 51630 NAG C7 C7 C7 C7 . C . . N 0 . . . 1 N N . . . . 6.291 . 31.299 . 26.595 . 3.197 0.157 0.076 7 . 51630 NAG C8 C8 C8 C8 . C . . N 0 . . . 1 N N . . . . 6.684 . 32.649 . 26.036 . 4.559 -0.052 -0.533 8 . 51630 NAG N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 7.268 . 30.545 . 27.089 . 2.114 -0.422 -0.480 9 . 51630 NAG O1 O1 O1 O1 . O . . N 0 . . . 1 N Y . . . . 6.676 . 28.363 . 25.419 . 1.003 2.185 -0.024 10 . 51630 NAG O3 O3 O3 O3 . O . . N 0 . . . 1 N N . . . . 7.038 . 29.909 . 29.947 . 0.395 -2.600 0.291 11 . 51630 NAG O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 8.494 . 27.358 . 30.574 . -2.405 -2.180 -0.114 12 . 51630 NAG O5 O5 O5 O5 . O . . N 0 . . . 1 N N . . . . 7.104 . 26.875 . 27.206 . -1.130 1.248 0.113 13 . 51630 NAG O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 6.232 . 25.040 . 29.165 . -3.949 1.691 -0.236 14 . 51630 NAG O7 O7 O7 O7 . O . . N 0 . . . 1 N N . . . . 5.114 . 30.936 . 26.562 . 3.074 0.845 1.067 15 . 51630 NAG H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . 8.477 . 28.257 . 26.481 . 0.133 1.040 -1.509 16 . 51630 NAG H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . 5.888 . 29.146 . 27.803 . 0.879 -0.163 1.197 17 . 51630 NAG H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . 8.729 . 29.321 . 28.892 . -0.174 -1.478 -1.350 18 . 51630 NAG H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . 6.544 . 27.403 . 29.831 . -1.483 -1.091 1.382 19 . 51630 NAG H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . 8.971 . 26.674 . 28.128 . -2.123 0.154 -1.332 20 . 51630 NAG H61 H61 H61 H61 . H . . N 0 . . . 1 N N . . . . 7.816 . 24.492 . 27.961 . -4.088 -0.333 0.157 21 . 51630 NAG H62 H62 H62 H62 . H . . N 0 . . . 1 N N . . . . 8.232 . 24.910 . 29.657 . -3.320 0.645 1.431 22 . 51630 NAG H81 H81 H81 H81 . H . . N 0 . . . 1 N N . . . . 5.791 . 33.159 . 25.646 . 4.560 0.320 -1.558 23 . 51630 NAG H82 H82 H82 H82 . H . . N 0 . . . 1 N N . . . . 7.136 . 33.258 . 26.833 . 5.305 0.490 0.050 24 . 51630 NAG H83 H83 H83 H83 . H . . N 0 . . . 1 N N . . . . 7.411 . 32.511 . 25.222 . 4.799 -1.115 -0.532 25 . 51630 NAG HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 N N . . . . 8.210 . 30.881 . 27.079 . 2.212 -0.973 -1.273 26 . 51630 NAG HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 N Y . . . . 6.933 . 27.696 . 24.793 . 0.679 3.044 -0.328 27 . 51630 NAG HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 N Y . . . . 7.459 . 29.809 . 30.793 . -0.135 -3.384 0.091 28 . 51630 NAG HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 N Y . . . . 8.425 . 26.456 . 30.863 . -3.312 -2.079 0.206 29 . 51630 NAG HO6 HO6 HO6 HO6 . H . . N 0 . . . 1 N Y . . . . 6.060 . 24.143 . 29.428 . -4.822 1.940 0.099 30 . 51630 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 N N 1 . 51630 NAG 2 . SING C1 O1 N N 2 . 51630 NAG 3 . SING C1 O5 N N 3 . 51630 NAG 4 . SING C1 H1 N N 4 . 51630 NAG 5 . SING C2 C3 N N 5 . 51630 NAG 6 . SING C2 N2 N N 6 . 51630 NAG 7 . SING C2 H2 N N 7 . 51630 NAG 8 . SING C3 C4 N N 8 . 51630 NAG 9 . SING C3 O3 N N 9 . 51630 NAG 10 . SING C3 H3 N N 10 . 51630 NAG 11 . SING C4 C5 N N 11 . 51630 NAG 12 . SING C4 O4 N N 12 . 51630 NAG 13 . SING C4 H4 N N 13 . 51630 NAG 14 . SING C5 C6 N N 14 . 51630 NAG 15 . SING C5 O5 N N 15 . 51630 NAG 16 . SING C5 H5 N N 16 . 51630 NAG 17 . SING C6 O6 N N 17 . 51630 NAG 18 . SING C6 H61 N N 18 . 51630 NAG 19 . SING C6 H62 N N 19 . 51630 NAG 20 . SING C7 C8 N N 20 . 51630 NAG 21 . SING C7 N2 N N 21 . 51630 NAG 22 . DOUB C7 O7 N N 22 . 51630 NAG 23 . SING C8 H81 N N 23 . 51630 NAG 24 . SING C8 H82 N N 24 . 51630 NAG 25 . SING C8 H83 N N 25 . 51630 NAG 26 . SING N2 HN2 N N 26 . 51630 NAG 27 . SING O1 HO1 N N 27 . 51630 NAG 28 . SING O3 HO3 N N 28 . 51630 NAG 29 . SING O4 HO4 N N 29 . 51630 NAG 30 . SING O6 HO6 N N 30 . 51630 NAG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51630 _Sample.ID 1 _Sample.Name 'Clovibactin-Lipid II' _Sample.Type liposome _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system 'Citric acid buffer' _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 Clovibactin '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 800 . . nM . . . . 51630 1 2 'Lipid II' '[U-100% 13C; U-100% 15N]' . . 2 $entity_2 . . 400 . . nM . . . . 51630 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 51630 _Sample_condition_list.ID 1 _Sample_condition_list.Name Experiment _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' 0.03 . M 51630 1 pH 5.5 . pH 51630 1 pressure 1 . atm 51630 1 temperature 260 . K 51630 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51630 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51630 1 collection . 51630 1 processing . 51630 1 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 51630 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '1200 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 1200 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51630 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name '800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 51630 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name '700 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 51630 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D CC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51630 1 2 '2D NCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51630 1 3 '2D NCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51630 1 4 '2D NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51630 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 51630 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Histidine _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 N 15 Histidine nitrogen . . . . ppm 175.1 internal indirect 1 . . . . . 51630 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 51630 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Clovibactin _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 . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _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 1 '2D CC' . . . 51630 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 . . 51630 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 1 1 PHE C C 13 172.0 . . . . . . . . 1 PHE C . 51630 1 2 . 1 . 1 1 1 PHE CA C 13 58.5 . . . . . . . . 1 PHE CA . 51630 1 3 . 1 . 1 1 1 PHE CB C 13 39.7 . . . . . . . . 1 PHE CB . 51630 1 4 . 1 . 1 1 1 PHE CG C 13 140.2 . . . . . . . . 1 PHE CG . 51630 1 5 . 1 . 1 1 1 PHE CD1 C 13 132.0 . . . . . . . . 1 PHE CD . 51630 1 6 . 1 . 1 1 1 PHE CD2 C 13 132.0 . . . . . . . . 1 PHE CD . 51630 1 7 . 1 . 1 1 1 PHE CE1 C 13 132.0 . . . . . . . . 1 PHE CE . 51630 1 8 . 1 . 1 1 1 PHE CE2 C 13 132.0 . . . . . . . . 1 PHE CE . 51630 1 9 . 1 . 1 1 1 PHE CZ C 13 132.0 . . . . . . . . 1 PHE CZ . 51630 1 10 . 1 . 1 1 1 PHE N N 15 40.9 . . . . . . . . 1 PHE N . 51630 1 11 . 1 . 1 2 2 DLE H H 1 8.8 . . . . . . . . 2 DLE H . 51630 1 12 . 1 . 1 2 2 DLE C C 13 178.6 . . . . . . . . 2 DLE C . 51630 1 13 . 1 . 1 2 2 DLE CA C 13 57.7 . . . . . . . . 2 DLE CA . 51630 1 14 . 1 . 1 2 2 DLE CB C 13 43.7 . . . . . . . . 2 DLE CB . 51630 1 15 . 1 . 1 2 2 DLE CG C 13 27.4 . . . . . . . . 2 DLE CG . 51630 1 16 . 1 . 1 2 2 DLE CD1 C 13 25.7 . . . . . . . . 2 DLE CD1 . 51630 1 17 . 1 . 1 2 2 DLE CD2 C 13 24.7 . . . . . . . . 2 DLE CD2 . 51630 1 18 . 1 . 1 2 2 DLE N N 15 127.7 . . . . . . . . 2 DLE N . 51630 1 19 . 1 . 1 3 3 DLY H H 1 7.7 . . . . . . . . 3 DLY H . 51630 1 20 . 1 . 1 3 3 DLY HZ H 1 8.4 . . . . . . . . 3 DLY HZ . 51630 1 21 . 1 . 1 3 3 DLY C C 13 177.4 . . . . . . . . 3 DLY C . 51630 1 22 . 1 . 1 3 3 DLY CA C 13 56.1 . . . . . . . . 3 DLY CA . 51630 1 23 . 1 . 1 3 3 DLY CB C 13 35.2 . . . . . . . . 3 DLY CB . 51630 1 24 . 1 . 1 3 3 DLY CG C 13 27.0 . . . . . . . . 3 DLY CG . 51630 1 25 . 1 . 1 3 3 DLY CD1 C 13 31.1 . . . . . . . . 3 DLY CD1 . 51630 1 26 . 1 . 1 3 3 DLY CE C 13 42.4 . . . . . . . . 3 DLY CE . 51630 1 27 . 1 . 1 3 3 DLY N N 15 113.0 . . . . . . . . 3 DLY N . 51630 1 28 . 1 . 1 3 3 DLY NZ N 15 29.9 . . . . . . . . 3 DLY NZ . 51630 1 29 . 1 . 1 4 4 SER H H 1 9.9 . . . . . . . . 4 SER H . 51630 1 30 . 1 . 1 4 4 SER C C 13 176.6 . . . . . . . . 4 SER C . 51630 1 31 . 1 . 1 4 4 SER CA C 13 61.3 . . . . . . . . 4 SER CA . 51630 1 32 . 1 . 1 4 4 SER CB C 13 65.9 . . . . . . . . 4 SER CB . 51630 1 33 . 1 . 1 4 4 SER N N 15 113.8 . . . . . . . . 4 SER N . 51630 1 34 . 1 . 1 5 5 HYN H H 1 9.0 . . . . . . . . 5 HYN H . 51630 1 35 . 1 . 1 5 5 HYN HG1 H 1 8.4 . . . . . . . . 5 HYN HG1 . 51630 1 36 . 1 . 1 5 5 HYN HG2 H 1 6.1 . . . . . . . . 5 HYN HG2 . 51630 1 37 . 1 . 1 5 5 HYN C C 13 171.7 . . . . . . . . 5 HYN C . 51630 1 38 . 1 . 1 5 5 HYN CA C 13 56.3 . . . . . . . . 5 HYN CA . 51630 1 39 . 1 . 1 5 5 HYN CB C 13 75.3 . . . . . . . . 5 HYN CB . 51630 1 40 . 1 . 1 5 5 HYN CG C 13 174.1 . . . . . . . . 5 HYN CG . 51630 1 41 . 1 . 1 5 5 HYN N N 15 110.7 . . . . . . . . 5 HYN N . 51630 1 42 . 1 . 1 5 5 HYN ND N 15 108.8 . . . . . . . . 5 HYN ND . 51630 1 43 . 1 . 1 6 6 ALA H H 1 8.2 . . . . . . . . 6 ALA H . 51630 1 44 . 1 . 1 6 6 ALA C C 13 179.6 . . . . . . . . 6 ALA C . 51630 1 45 . 1 . 1 6 6 ALA CA C 13 55.9 . . . . . . . . 6 ALA CA . 51630 1 46 . 1 . 1 6 6 ALA CB C 13 17.4 . . . . . . . . 6 ALA CB . 51630 1 47 . 1 . 1 6 6 ALA N N 15 125.9 . . . . . . . . 6 ALA N . 51630 1 48 . 1 . 1 7 7 LEU H H 1 9.9 . . . . . . . . 7 LEU H . 51630 1 49 . 1 . 1 7 7 LEU C C 13 177.6 . . . . . . . . 7 LEU C . 51630 1 50 . 1 . 1 7 7 LEU CA C 13 59.5 . . . . . . . . 7 LEU CA . 51630 1 51 . 1 . 1 7 7 LEU CB C 13 42.2 . . . . . . . . 7 LEU CB . 51630 1 52 . 1 . 1 7 7 LEU CG C 13 27.6 . . . . . . . . 7 LEU CG . 51630 1 53 . 1 . 1 7 7 LEU CD1 C 13 26.1 . . . . . . . . 7 LEU CD1 . 51630 1 54 . 1 . 1 7 7 LEU CD2 C 13 25.1 . . . . . . . . 7 LEU CD2 . 51630 1 55 . 1 . 1 7 7 LEU N N 15 121.2 . . . . . . . . 7 LEU N . 51630 1 56 . 1 . 1 8 8 LEU H H 1 8.7 . . . . . . . . 8 LEU H . 51630 1 57 . 1 . 1 8 8 LEU C C 13 171.2 . . . . . . . . 8 LEU C . 51630 1 58 . 1 . 1 8 8 LEU CA C 13 53.1 . . . . . . . . 8 LEU CA . 51630 1 59 . 1 . 1 8 8 LEU CB C 13 40.9 . . . . . . . . 8 LEU CB . 51630 1 60 . 1 . 1 8 8 LEU CG C 13 27.0 . . . . . . . . 8 LEU CG . 51630 1 61 . 1 . 1 8 8 LEU CD1 C 13 22.9 . . . . . . . . 8 LEU CD1 . 51630 1 62 . 1 . 1 8 8 LEU CD2 C 13 27.0 . . . . . . . . 8 LEU CD2 . 51630 1 63 . 1 . 1 8 8 LEU N N 15 112.9 . . . . . . . . 8 LEU N . 51630 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 51630 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name Lipid _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 . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _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 1 '2D CC' . . . 51630 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 . . 51630 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 ALA C C 13 176.9 . . . . . . . . 1 ALA C . 51630 2 2 . 2 . 2 1 1 ALA CA C 13 53.5 . . . . . . . . 1 ALA CA . 51630 2 3 . 2 . 2 1 1 ALA CB C 13 20.0 . . . . . . . . 1 ALA CB . 51630 2 4 . 2 . 2 2 2 DGL CA C 13 34.4 . . . . . . . . 2 DGL CA . 51630 2 5 . 2 . 2 2 2 DGL CB C 13 30.9 . . . . . . . . 2 DGL CB . 51630 2 6 . 2 . 2 2 2 DGL CG C 13 57.4 . . . . . . . . 2 DGL CG . 51630 2 7 . 2 . 2 2 2 DGL CD C 13 180.7 . . . . . . . . 2 DGL CD . 51630 2 8 . 2 . 2 3 3 LYS CA C 13 56.5 . . . . . . . . 3 LYS CA . 51630 2 9 . 2 . 2 3 3 LYS CB C 13 32.8 . . . . . . . . 3 LYS CB . 51630 2 10 . 2 . 2 3 3 LYS CG C 13 24.5 . . . . . . . . 3 LYS CG . 51630 2 11 . 2 . 2 3 3 LYS CD C 13 28.8 . . . . . . . . 3 LYS CD . 51630 2 12 . 2 . 2 3 3 LYS CE C 13 41.9 . . . . . . . . 3 LYS CE . 51630 2 13 . 2 . 2 4 4 ALA CA C 13 52.2 . . . . . . . . 4 ALA CA . 51630 2 14 . 2 . 2 4 4 ALA CB C 13 19.2 . . . . . . . . 4 ALA CB . 51630 2 15 . 2 . 2 6 6 MUB C1 C 13 97.5 . . . . . . . . 6 MUB C1 . 51630 2 16 . 2 . 2 6 6 MUB C2 C 13 56.5 . . . . . . . . 6 MUB C2 . 51630 2 17 . 2 . 2 6 6 MUB C3 C 13 80.0 . . . . . . . . 6 MUB C3 . 51630 2 18 . 2 . 2 6 6 MUB C4 C 13 71.2 . . . . . . . . 6 MUB C4 . 51630 2 19 . 2 . 2 6 6 MUB C5 C 13 77.6 . . . . . . . . 6 MUB C5 . 51630 2 20 . 2 . 2 6 6 MUB C6 C 13 64.6 . . . . . . . . 6 MUB C6 . 51630 2 21 . 2 . 2 6 6 MUB C7 C 13 176.9 . . . . . . . . 6 MUB C7 . 51630 2 22 . 2 . 2 6 6 MUB C8 C 13 25.2 . . . . . . . . 6 MUB C8 . 51630 2 23 . 2 . 2 6 6 MUB C9 C 13 81.8 . . . . . . . . 6 MUB C9 . 51630 2 24 . 2 . 2 6 6 MUB C10 C 13 178.3 . . . . . . . . 6 MUB C10 . 51630 2 25 . 2 . 2 6 6 MUB C11 C 13 20.4 . . . . . . . . 6 MUB C11 . 51630 2 26 . 2 . 2 7 7 NAG C1 C 13 103.3 . . . . . . . . 7 NAG C1 . 51630 2 27 . 2 . 2 7 7 NAG C2 C 13 59.3 . . . . . . . . 7 NAG C2 . 51630 2 28 . 2 . 2 7 7 NAG C3 C 13 78.6 . . . . . . . . 7 NAG C3 . 51630 2 29 . 2 . 2 7 7 NAG C4 C 13 73.7 . . . . . . . . 7 NAG C4 . 51630 2 30 . 2 . 2 7 7 NAG C5 C 13 76.5 . . . . . . . . 7 NAG C5 . 51630 2 31 . 2 . 2 7 7 NAG C6 C 13 64.5 . . . . . . . . 7 NAG C6 . 51630 2 32 . 2 . 2 7 7 NAG C7 C 13 175.6 . . . . . . . . 7 NAG C7 . 51630 2 stop_ save_