data_30355 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30355 _Entry.Title ; Solution structure of de novo macrocycle Design8.1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-10-24 _Entry.Accession_date 2017-10-24 _Entry.Last_release_date 2018-01-02 _Entry.Original_release_date 2018-01-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 . 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 M. Shortridge M. D. . . 30355 2 P. Hosseinzadeh P. . . . 30355 3 F. Pardo-Avila F. . . . 30355 4 G. Varani G. . . . 30355 5 D. Baker D. . . . 30355 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 30355 design . 30355 macrocycle . 30355 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30355 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 25 30355 '15N chemical shifts' 9 30355 '1H chemical shifts' 48 30355 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 . . 2018-01-02 . original BMRB . 30355 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6BE7 'BMRB Entry Tracking System' 30355 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30355 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1126/science.aap7577 _Citation.PubMed_ID 29242347 _Citation.Full_citation . _Citation.Title ; Comprehensive computational design of ordered peptide macrocycles. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Science _Citation.Journal_name_full . _Citation.Journal_volume 358 _Citation.Journal_issue 6369 _Citation.Journal_ASTM SCIEAS _Citation.Journal_ISSN 1095-9203 _Citation.Journal_CSD 0038 _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 1461 _Citation.Page_last 1466 _Citation.Year 2017 _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 P. Hosseinzadeh P. . . . 30355 1 2 G. Bhardwaj G. . . . 30355 1 3 V. Mulligan V. K. . . 30355 1 4 M. Shortridge M. D. . . 30355 1 5 T. Craven T. W. . . 30355 1 6 F. Pardo-Avila F. . . . 30355 1 7 S. Rettie S. A. . . 30355 1 8 D. Kim D. E. . . 30355 1 9 D. Silva D. A. . . 30355 1 10 Y. Ibrahim Y. M. . . 30355 1 11 I. Webb I. K. . . 30355 1 12 J. Cort J. R. . . 30355 1 13 J. Adkins J. N. . . 30355 1 14 G. Varani G. . . . 30355 1 15 D. Baker D. . . . 30355 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30355 _Assembly.ID 1 _Assembly.Name DDPT(DPR)(DAR)Q(DGN) _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _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 entity_1 1 $entity_1 A A yes . . . . . . 30355 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30355 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; DDPTXXQX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _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 syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 956.976 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Head to tail cyclic between position 1 and 8' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . ASP . 30355 1 2 . ASP . 30355 1 3 . PRO . 30355 1 4 . THR . 30355 1 5 . DPR . 30355 1 6 . DAR . 30355 1 7 . GLN . 30355 1 8 . DGN . 30355 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 . ASP 1 1 30355 1 . ASP 2 2 30355 1 . PRO 3 3 30355 1 . THR 4 4 30355 1 . DPR 5 5 30355 1 . DAR 6 6 30355 1 . GLN 7 7 30355 1 . DGN 8 8 30355 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 30355 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 30355 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 30355 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30355 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DGN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DGN _Chem_comp.Entry_ID 30355 _Chem_comp.ID DGN _Chem_comp.Provenance PDB _Chem_comp.Name D-GLUTAMINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DGN _Chem_comp.PDB_code DGN _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 Q _Chem_comp.Three_letter_code DGN _Chem_comp.Number_atoms_all 20 _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/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(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 H10 N2 O3' _Chem_comp.Formula_weight 146.144 _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 1B74 _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)N)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 30355 DGN C(CC(=O)N)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30355 DGN InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1 InChI InChI 1.03 30355 DGN N[C@H](CCC(N)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 30355 DGN N[CH](CCC(N)=O)C(O)=O SMILES CACTVS 3.341 30355 DGN O=C(N)CCC(N)C(=O)O SMILES ACDLabs 10.04 30355 DGN ZDXPYRJPNDTMRX-GSVOUGTGSA-N InChIKey InChI 1.03 30355 DGN 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)-2,5-diamino-5-oxo-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30355 DGN D-glutamine 'SYSTEMATIC NAME' ACDLabs 10.04 30355 DGN 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 . . . . 22.834 . 33.480 . 29.804 . 1.852 -0.150 -1.124 1 . 30355 DGN CA CA CA CA . C . . R 0 . . . 1 no no . . . . 22.324 . 33.590 . 28.511 . 0.511 0.450 -1.103 2 . 30355 DGN C C C C . C . . N 0 . . . 1 no no . . . . 21.840 . 32.263 . 28.066 . -0.249 0.021 -2.330 3 . 30355 DGN O O O O . O . . N 0 . . . 1 no no . . . . 21.313 . 32.123 . 26.945 . -0.022 -1.050 -2.839 4 . 30355 DGN OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 21.973 . 31.279 . 28.810 . -1.180 0.831 -2.859 5 . 30355 DGN CB CB CB CB . C . . N 0 . . . 1 no no . . . . 21.251 . 34.601 . 28.529 . -0.235 -0.013 0.148 6 . 30355 DGN CG CG CG CG . C . . N 0 . . . 1 no no . . . . 21.763 . 35.903 . 29.131 . 0.537 0.421 1.394 7 . 30355 DGN CD CD CD CD . C . . N 0 . . . 1 no no . . . . 20.648 . 36.832 . 29.130 . -0.198 -0.035 2.627 8 . 30355 DGN OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 no no . . . . 19.488 . 36.396 . 28.937 . -1.238 -0.649 2.520 9 . 30355 DGN NE2 NE2 NE2 NE2 . N . . N 0 . . . 1 no no . . . . 21.012 . 38.127 . 29.358 . 0.299 0.237 3.850 10 . 30355 DGN H H H H . H . . N 0 . . . 1 no no . . . . 23.167 . 34.394 . 30.110 . 2.267 0.097 -2.010 11 . 30355 DGN H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 23.553 . 32.760 . 29.877 . 1.721 -1.150 -1.134 12 . 30355 DGN HA HA HA HA . H . . N 0 . . . 1 no no . . . . 23.105 . 33.918 . 27.786 . 0.600 1.536 -1.091 13 . 30355 DGN HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 21.662 . 30.427 . 28.524 . -1.669 0.556 -3.647 14 . 30355 DGN HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 20.808 . 34.756 . 27.517 . -1.230 0.431 0.164 15 . 30355 DGN HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 20.339 . 34.230 . 29.052 . -0.324 -1.100 0.136 16 . 30355 DGN HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 22.223 . 35.770 . 30.137 . 1.532 -0.024 1.379 17 . 30355 DGN HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 22.667 . 36.300 . 28.613 . 0.626 1.507 1.406 18 . 30355 DGN HE21 HE21 HE21 1HE2 . H . . N 0 . . . 0 no no . . . . 21.955 . 38.481 . 29.515 . -0.173 -0.057 4.643 19 . 30355 DGN HE22 HE22 HE22 2HE2 . H . . N 0 . . . 0 no no . . . . 20.228 . 38.779 . 29.357 . 1.132 0.727 3.936 20 . 30355 DGN 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 . 30355 DGN 2 . SING N H no N 2 . 30355 DGN 3 . SING N H2 no N 3 . 30355 DGN 4 . SING CA C no N 4 . 30355 DGN 5 . SING CA CB no N 5 . 30355 DGN 6 . SING CA HA no N 6 . 30355 DGN 7 . DOUB C O no N 7 . 30355 DGN 8 . SING C OXT no N 8 . 30355 DGN 9 . SING OXT HXT no N 9 . 30355 DGN 10 . SING CB CG no N 10 . 30355 DGN 11 . SING CB HB2 no N 11 . 30355 DGN 12 . SING CB HB3 no N 12 . 30355 DGN 13 . SING CG CD no N 13 . 30355 DGN 14 . SING CG HG2 no N 14 . 30355 DGN 15 . SING CG HG3 no N 15 . 30355 DGN 16 . DOUB CD OE1 no N 16 . 30355 DGN 17 . SING CD NE2 no N 17 . 30355 DGN 18 . SING NE2 HE21 no N 18 . 30355 DGN 19 . SING NE2 HE22 no N 19 . 30355 DGN stop_ save_ save_chem_comp_DPR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPR _Chem_comp.Entry_ID 30355 _Chem_comp.ID DPR _Chem_comp.Provenance PDB _Chem_comp.Name D-PROLINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DPR _Chem_comp.PDB_code DPR _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 P _Chem_comp.Three_letter_code DPR _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/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O2' _Chem_comp.Formula_weight 115.130 _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 . _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 C1CC(NC1)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.0 30355 DPR C1C[C@@H](NC1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 30355 DPR InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 InChI InChI 1.03 30355 DPR O=C(O)C1NCCC1 SMILES ACDLabs 12.01 30355 DPR OC(=O)[C@H]1CCCN1 SMILES_CANONICAL CACTVS 3.370 30355 DPR OC(=O)[CH]1CCCN1 SMILES CACTVS 3.370 30355 DPR ONIBWKKTOPOVIA-SCSAIBSYSA-N InChIKey InChI 1.03 30355 DPR 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)-pyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 30355 DPR D-proline 'SYSTEMATIC NAME' ACDLabs 12.01 30355 DPR 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 . . . . -4.206 . 7.451 . -17.843 . 0.814 0.974 0.670 1 . 30355 DPR CA CA CA CA . C . . R 0 . . . 1 no no . . . . -3.893 . 8.671 . -18.566 . -0.014 -0.244 0.598 2 . 30355 DPR CB CB CB CB . C . . N 0 . . . 1 no no . . . . -5.242 . 9.255 . -18.952 . 0.728 -1.247 -0.310 3 . 30355 DPR CG CG CG CG . C . . N 0 . . . 1 no no . . . . -6.239 . 8.113 . -18.840 . 2.199 -0.759 -0.242 4 . 30355 DPR CD CD CD CD . C . . N 0 . . . 1 no no . . . . -5.571 . 6.986 . -18.070 . 2.016 0.777 -0.168 5 . 30355 DPR C C C C . C . . N 0 . . . 1 no no . . . . -2.999 . 8.379 . -19.774 . -1.360 0.086 0.006 6 . 30355 DPR O O O O . O . . N 0 . . . 1 no no . . . . -3.431 . 7.734 . -20.727 . -1.509 1.105 -0.626 7 . 30355 DPR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . -2.393 -0.753 0.180 8 . 30355 DPR H H H HT1 . H . . N 0 . . . 1 no yes . . . . -3.576 . 6.736 . -18.147 . 0.293 1.784 0.370 9 . 30355 DPR HA HA HA HA . H . . N 0 . . . 1 no no . . . . -3.318 . 9.388 . -17.962 . -0.138 -0.667 1.595 10 . 30355 DPR HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . -5.517 . 10.078 . -18.276 . 0.639 -2.260 0.083 11 . 30355 DPR HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . -5.215 . 9.648 . -19.979 . 0.351 -1.194 -1.331 12 . 30355 DPR HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 no no . . . . -7.140 . 8.451 . -18.307 . 2.695 -1.137 0.653 13 . 30355 DPR HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 no no . . . . -6.527 . 7.765 . -19.843 . 2.747 -1.045 -1.140 14 . 30355 DPR HD2 HD2 HD2 HD1 . H . . N 0 . . . 1 no no . . . . -5.580 . 6.051 . -18.650 . 1.855 1.188 -1.165 15 . 30355 DPR HD3 HD3 HD3 HD2 . H . . N 0 . . . 1 no no . . . . -6.088 . 6.796 . -17.118 . 2.885 1.241 0.299 16 . 30355 DPR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . . . . . . . -3.237 -0.500 -0.219 17 . 30355 DPR 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 . 30355 DPR 2 . SING N CD no N 2 . 30355 DPR 3 . SING N H no N 3 . 30355 DPR 4 . SING CA CB no N 4 . 30355 DPR 5 . SING CA C no N 5 . 30355 DPR 6 . SING CA HA no N 6 . 30355 DPR 7 . SING CB CG no N 7 . 30355 DPR 8 . SING CB HB2 no N 8 . 30355 DPR 9 . SING CB HB3 no N 9 . 30355 DPR 10 . SING CG CD no N 10 . 30355 DPR 11 . SING CG HG2 no N 11 . 30355 DPR 12 . SING CG HG3 no N 12 . 30355 DPR 13 . SING CD HD2 no N 13 . 30355 DPR 14 . SING CD HD3 no N 14 . 30355 DPR 15 . DOUB C O no N 15 . 30355 DPR 16 . SING C OXT no N 16 . 30355 DPR 17 . SING OXT HXT no N 17 . 30355 DPR stop_ save_ save_chem_comp_DAR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAR _Chem_comp.Entry_ID 30355 _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 30355 DAR C(C[C@H](C(=O)O)N)CNC(=[NH2+])N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30355 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 30355 DAR N[C@H](CCCNC(N)=[NH2+])C(O)=O SMILES_CANONICAL CACTVS 3.341 30355 DAR N[CH](CCCNC(N)=[NH2+])C(O)=O SMILES CACTVS 3.341 30355 DAR O=C(O)C(N)CCCN\C(=[NH2+])N SMILES ACDLabs 10.04 30355 DAR ODKSFYDXXFIFQN-SCSAIBSYSA-O InChIKey InChI 1.03 30355 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 30355 DAR amino{[(4R)-4-amino-4-carboxybutyl]amino}methaniminium 'SYSTEMATIC NAME' ACDLabs 10.04 30355 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 . 30355 DAR CA CA CA CA . C . . R 0 . . . 1 no no . . . . 18.673 . -6.893 . 32.489 . -2.260 0.486 0.373 2 . 30355 DAR CB CB CB CB . C . . N 0 . . . 1 no no . . . . 18.480 . -8.408 . 32.369 . -1.023 -0.282 -0.099 3 . 30355 DAR CG CG CG CG . C . . N 0 . . . 1 no no . . . . 18.169 . -8.847 . 30.969 . 0.238 0.463 0.342 4 . 30355 DAR CD CD CD CD . C . . N 0 . . . 1 no no . . . . 19.397 . -8.762 . 30.070 . 1.475 -0.305 -0.130 5 . 30355 DAR NE NE NE NE . N . . N 0 . . . 1 no no . . . . 19.715 . -7.408 . 29.607 . 2.683 0.409 0.292 6 . 30355 DAR CZ CZ CZ CZ . C . . N 0 . . . 1 no no . . . . 20.121 . -7.134 . 28.370 . 3.917 -0.093 -0.019 7 . 30355 DAR NH1 NH1 NH1 NH1 . N . . N 0 . . . 1 no no . . . . 20.248 . -8.118 . 27.481 . 4.020 -1.229 -0.705 8 . 30355 DAR NH2 NH2 NH2 NH2 . N . . N 1 . . . 1 no no . . . . 20.409 . -5.891 . 28.015 . 5.015 0.556 0.365 9 . 30355 DAR C C C C . C . . N 0 . . . 1 no no . . . . 19.313 . -6.582 . 33.833 . -3.499 -0.308 0.047 10 . 30355 DAR O O O O . O . . N 0 . . . 1 no no . . . . 19.994 . -7.423 . 34.421 . -3.870 -1.327 0.838 11 . 30355 DAR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 19.100 . -5.379 . 34.342 . -4.157 -0.028 -0.926 12 . 30355 DAR H H H H . H . . N 0 . . . 1 no no . . . . 17.546 . -5.193 . 32.295 . -2.371 1.593 -1.297 13 . 30355 DAR H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 16.660 . -6.537 . 32.811 . -3.196 2.210 -0.048 14 . 30355 DAR HA HA HA HA . H . . N 0 . . . 1 no no . . . . 19.378 . -6.505 . 31.717 . -2.201 0.642 1.450 15 . 30355 DAR HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 19.363 . -8.955 . 32.771 . -1.027 -1.281 0.338 16 . 30355 DAR HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 17.702 . -8.768 . 33.082 . -1.037 -0.361 -1.186 17 . 30355 DAR HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 17.721 . -9.868 . 30.951 . 0.242 1.462 -0.095 18 . 30355 DAR HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 17.311 . -8.275 . 30.543 . 0.253 0.542 1.429 19 . 30355 DAR HD2 HD2 HD2 1HD . H . . N 0 . . . 1 no no . . . . 20.280 . -9.218 . 30.574 . 1.471 -1.303 0.307 20 . 30355 DAR HD3 HD3 HD3 2HD . H . . N 0 . . . 1 no no . . . . 19.293 . -9.455 . 29.202 . 1.461 -0.383 -1.217 21 . 30355 DAR HE HE HE HNE . H . . N 0 . . . 1 no no . . . . 20.411 . -7.025 . 30.246 . 2.608 1.236 0.793 22 . 30355 DAR HH11 HH11 HH11 1HH1 . H . . N 0 . . . 0 no no . . . . 20.559 . -7.907 . 26.532 . 3.221 -1.701 -0.985 23 . 30355 DAR HH12 HH12 HH12 2HH1 . H . . N 0 . . . 0 no no . . . . 19.362 . -8.621 . 27.426 . 4.896 -1.584 -0.926 24 . 30355 DAR HH21 HH21 HH21 1HH2 . H . . N 0 . . . 0 no no . . . . 20.311 . -5.137 . 28.695 . 5.890 0.200 0.145 25 . 30355 DAR HH22 HH22 HH22 2HH2 . H . . N 0 . . . 0 no no . . . . 20.720 . -5.680 . 27.066 . 4.940 1.384 0.865 26 . 30355 DAR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 19.499 . -5.184 . 35.181 . . . . 27 . 30355 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 . 30355 DAR 2 . SING N H no N 2 . 30355 DAR 3 . SING N H2 no N 3 . 30355 DAR 4 . SING CA CB no N 4 . 30355 DAR 5 . SING CA C no N 5 . 30355 DAR 6 . SING CA HA no N 6 . 30355 DAR 7 . SING CB CG no N 7 . 30355 DAR 8 . SING CB HB2 no N 8 . 30355 DAR 9 . SING CB HB3 no N 9 . 30355 DAR 10 . SING CG CD no N 10 . 30355 DAR 11 . SING CG HG2 no N 11 . 30355 DAR 12 . SING CG HG3 no N 12 . 30355 DAR 13 . SING CD NE no N 13 . 30355 DAR 14 . SING CD HD2 no N 14 . 30355 DAR 15 . SING CD HD3 no N 15 . 30355 DAR 16 . SING NE CZ no N 16 . 30355 DAR 17 . SING NE HE no N 17 . 30355 DAR 18 . SING CZ NH1 no N 18 . 30355 DAR 19 . DOUB CZ NH2 no N 19 . 30355 DAR 20 . SING NH1 HH11 no N 20 . 30355 DAR 21 . SING NH1 HH12 no N 21 . 30355 DAR 22 . SING NH2 HH21 no N 22 . 30355 DAR 23 . SING NH2 HH22 no N 23 . 30355 DAR 24 . DOUB C O no N 24 . 30355 DAR 25 . SING C OXT no N 25 . 30355 DAR 26 . SING OXT HXT no N 26 . 30355 DAR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30355 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '5 mg/mL unlabeled peptide, 5 % v/v [U-2H] glycerol, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 peptide 'natural abundance' . . 1 $entity_1 . . 5 . . mg/mL . . . . 30355 1 2 glycerol [U-2H] . . . . . . 5 . . '% v/v' . . . . 30355 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 30355 _Sample_condition_list.ID 1 _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 . 'Not defined' 30355 1 pH 5.5 . pH 30355 1 pressure 1 . atm 30355 1 temperature 278 . K 30355 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30355 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30355 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30355 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30355 _Software.ID 2 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30355 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30355 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30355 _Software.ID 3 _Software.Type . _Software.Name gromacs _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Abraham . . 30355 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30355 3 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 30355 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'TCI Cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30355 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker DRX . 500 . . . 30355 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 30355 _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 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30355 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30355 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30355 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30355 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 30355 _Chem_shift_reference.ID 1 _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 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30355 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30355 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30355 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 30355 _Assigned_chem_shift_list.ID 1 _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 1H-1H TOCSY' . . . 30355 1 2 '2D 1H-1H NOESY' . . . 30355 1 3 '2D 1H-15N HSQC' . . . 30355 1 4 '2D 1H-13C HSQC' . . . 30355 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 ASP H H 1 9.098 0.00 . . . . . . A 1 ASP H1 . 30355 1 2 . 1 1 1 1 ASP HA H 1 4.558 0.01 . . . . . . A 1 ASP HA . 30355 1 3 . 1 1 1 1 ASP HB2 H 1 2.812 0.00 . . . . . . A 1 ASP HB2 . 30355 1 4 . 1 1 1 1 ASP HB3 H 1 2.919 0.01 . . . . . . A 1 ASP HB3 . 30355 1 5 . 1 1 1 1 ASP CA C 13 53.135 0.00 . . . . . . A 1 ASP CA . 30355 1 6 . 1 1 1 1 ASP CB C 13 37.463 0.11 . . . . . . A 1 ASP CB . 30355 1 7 . 1 1 1 1 ASP N N 15 125.699 0.00 . . . . . . A 1 ASP N . 30355 1 8 . 1 1 2 2 ASP H H 1 7.846 0.00 . . . . . . A 2 ASP H . 30355 1 9 . 1 1 2 2 ASP HA H 1 4.804 0.01 . . . . . . A 2 ASP HA . 30355 1 10 . 1 1 2 2 ASP HB2 H 1 2.845 0.01 . . . . . . A 2 ASP HB2 . 30355 1 11 . 1 1 2 2 ASP HB3 H 1 3.207 0.01 . . . . . . A 2 ASP HB3 . 30355 1 12 . 1 1 2 2 ASP CA C 13 50.620 0.00 . . . . . . A 2 ASP CA . 30355 1 13 . 1 1 2 2 ASP CB C 13 38.017 0.06 . . . . . . A 2 ASP CB . 30355 1 14 . 1 1 2 2 ASP N N 15 121.477 0.00 . . . . . . A 2 ASP N . 30355 1 15 . 1 1 3 3 PRO HA H 1 4.205 0.07 . . . . . . A 3 PRO HA . 30355 1 16 . 1 1 3 3 PRO HB2 H 1 1.962 0.01 . . . . . . A 3 PRO HB2 . 30355 1 17 . 1 1 3 3 PRO HB3 H 1 2.256 0.01 . . . . . . A 3 PRO HB3 . 30355 1 18 . 1 1 3 3 PRO HG2 H 1 2.079 0.12 . . . . . . A 3 PRO HG2 . 30355 1 19 . 1 1 3 3 PRO HG3 H 1 2.079 0.12 . . . . . . A 3 PRO HG3 . 30355 1 20 . 1 1 3 3 PRO HD2 H 1 3.904 0.01 . . . . . . A 3 PRO HD2 . 30355 1 21 . 1 1 3 3 PRO HD3 H 1 3.909 0.00 . . . . . . A 3 PRO HD3 . 30355 1 22 . 1 1 3 3 PRO CA C 13 64.365 0.00 . . . . . . A 3 PRO CA . 30355 1 23 . 1 1 3 3 PRO CB C 13 32.303 0.09 . . . . . . A 3 PRO CB . 30355 1 24 . 1 1 3 3 PRO CG C 13 27.219 0.00 . . . . . . A 3 PRO CG . 30355 1 25 . 1 1 3 3 PRO CD C 13 50.741 0.02 . . . . . . A 3 PRO CD . 30355 1 26 . 1 1 4 4 THR H H 1 7.571 0.00 . . . . . . A 4 THR H . 30355 1 27 . 1 1 4 4 THR HA H 1 4.459 0.01 . . . . . . A 4 THR HA . 30355 1 28 . 1 1 4 4 THR HB H 1 3.981 0.01 . . . . . . A 4 THR HB . 30355 1 29 . 1 1 4 4 THR HG21 H 1 1.084 0.01 . . . . . . A 4 THR HG21 . 30355 1 30 . 1 1 4 4 THR HG22 H 1 1.084 0.01 . . . . . . A 4 THR HG22 . 30355 1 31 . 1 1 4 4 THR HG23 H 1 1.084 0.01 . . . . . . A 4 THR HG23 . 30355 1 32 . 1 1 4 4 THR CA C 13 59.420 0.00 . . . . . . A 4 THR CA . 30355 1 33 . 1 1 4 4 THR CB C 13 69.226 0.00 . . . . . . A 4 THR CB . 30355 1 34 . 1 1 4 4 THR CG2 C 13 21.223 0.00 . . . . . . A 4 THR CG2 . 30355 1 35 . 1 1 4 4 THR N N 15 115.145 0.00 . . . . . . A 4 THR N . 30355 1 36 . 1 1 5 5 DPR CA C 13 62.773 0.00 . . . . . . A 5 DPR CA . 30355 1 37 . 1 1 5 5 DPR CB C 13 31.912 0.00 . . . . . . A 5 DPR CB . 30355 1 38 . 1 1 5 5 DPR CD C 13 50.877 0.02 . . . . . . A 5 DPR CD . 30355 1 39 . 1 1 5 5 DPR CG C 13 28.362 0.00 . . . . . . A 5 DPR CG . 30355 1 40 . 1 1 5 5 DPR HA H 1 4.292 0.15 . . . . . . A 5 DPR HA . 30355 1 41 . 1 1 5 5 DPR HB2 H 1 2.148 0.10 . . . . . . A 5 DPR HB2 . 30355 1 42 . 1 1 5 5 DPR HD2 H 1 3.647 0.01 . . . . . . A 5 DPR HD2 . 30355 1 43 . 1 1 5 5 DPR HD3 H 1 3.813 0.01 . . . . . . A 5 DPR HD3 . 30355 1 44 . 1 1 5 5 DPR HG2 H 1 1.952 0.09 . . . . . . A 5 DPR HG2 . 30355 1 45 . 1 1 6 6 DAR H H 1 7.811 0.02 . . . . . . A 6 DAR H . 30355 1 46 . 1 1 6 6 DAR N N 15 120.633 0.00 . . . . . . A 6 DAR N . 30355 1 47 . 1 1 6 6 DAR CA C 13 58.079 0.00 . . . . . . A 6 DAR CA . 30355 1 48 . 1 1 6 6 DAR CB C 13 30.415 0.00 . . . . . . A 6 DAR CB . 30355 1 49 . 1 1 6 6 DAR CD C 13 43.355 0.00 . . . . . . A 6 DAR CD . 30355 1 50 . 1 1 6 6 DAR CG C 13 27.370 0.05 . . . . . . A 6 DAR CG . 30355 1 51 . 1 1 6 6 DAR HA H 1 4.067 0.07 . . . . . . A 6 DAR HA . 30355 1 52 . 1 1 6 6 DAR HB2 H 1 1.734 0.02 . . . . . . A 6 DAR HB2 . 30355 1 53 . 1 1 6 6 DAR HB3 H 1 1.813 0.01 . . . . . . A 6 DAR HB3 . 30355 1 54 . 1 1 6 6 DAR HD2 H 1 3.176 0.01 . . . . . . A 6 DAR HD2 . 30355 1 55 . 1 1 6 6 DAR HE H 1 7.088 0.00 . . . . . . A 6 DAR HE . 30355 1 56 . 1 1 6 6 DAR HG2 H 1 1.517 0.01 . . . . . . A 6 DAR HG2 . 30355 1 57 . 1 1 6 6 DAR HG3 H 1 1.708 0.03 . . . . . . A 6 DAR HG3 . 30355 1 58 . 1 1 6 6 DAR NE N 15 116.271 0.00 . . . . . . A 6 DAR NE . 30355 1 59 . 1 1 7 7 GLN H H 1 7.651 0.00 . . . . . . A 7 GLN H . 30355 1 60 . 1 1 7 7 GLN HA H 1 4.488 0.01 . . . . . . A 7 GLN HA . 30355 1 61 . 1 1 7 7 GLN HB2 H 1 1.921 0.01 . . . . . . A 7 GLN HB2 . 30355 1 62 . 1 1 7 7 GLN HB3 H 1 2.085 0.00 . . . . . . A 7 GLN HB3 . 30355 1 63 . 1 1 7 7 GLN HG2 H 1 2.163 0.01 . . . . . . A 7 GLN HG2 . 30355 1 64 . 1 1 7 7 GLN HG3 H 1 2.262 0.01 . . . . . . A 7 GLN HG3 . 30355 1 65 . 1 1 7 7 GLN HE21 H 1 7.457 0.00 . . . . . . A 7 GLN HE21 . 30355 1 66 . 1 1 7 7 GLN HE22 H 1 6.886 0.00 . . . . . . A 7 GLN HE22 . 30355 1 67 . 1 1 7 7 GLN CA C 13 54.308 0.00 . . . . . . A 7 GLN CA . 30355 1 68 . 1 1 7 7 GLN CB C 13 30.558 0.03 . . . . . . A 7 GLN CB . 30355 1 69 . 1 1 7 7 GLN CG C 13 33.566 0.15 . . . . . . A 7 GLN CG . 30355 1 70 . 1 1 7 7 GLN N N 15 119.460 0.00 . . . . . . A 7 GLN N . 30355 1 71 . 1 1 7 7 GLN NE2 N 15 112.397 0.00 . . . . . . A 7 GLN NE2 . 30355 1 72 . 1 1 8 8 DGN H H 1 8.286 0.00 . . . . . . A 8 DGN H . 30355 1 73 . 1 1 8 8 DGN N N 15 122.744 0.00 . . . . . . A 8 DGN N . 30355 1 74 . 1 1 8 8 DGN CA C 13 57.325 0.00 . . . . . . A 8 DGN CA . 30355 1 75 . 1 1 8 8 DGN CB C 13 29.355 2.62 . . . . . . A 8 DGN CB . 30355 1 76 . 1 1 8 8 DGN CG C 13 33.536 0.00 . . . . . . A 8 DGN CG . 30355 1 77 . 1 1 8 8 DGN HA H 1 4.032 0.01 . . . . . . A 8 DGN HA . 30355 1 78 . 1 1 8 8 DGN HB2 H 1 1.912 0.03 . . . . . . A 8 DGN HB2 . 30355 1 79 . 1 1 8 8 DGN HE21 H 1 7.523 0.00 . . . . . . A 8 DGN HE21 . 30355 1 80 . 1 1 8 8 DGN HE22 H 1 6.900 0.00 . . . . . . A 8 DGN HE22 . 30355 1 81 . 1 1 8 8 DGN HG2 H 1 2.266 0.00 . . . . . . A 8 DGN HG2 . 30355 1 82 . 1 1 8 8 DGN NE2 N 15 112.519 0.00 . . . . . . A 8 DGN NE2 . 30355 1 stop_ save_