data_20040 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20040 _Entry.Title ; Cyclic Pseudotetrapeptide D-Phe-D-Trp-D-Lys-L-Thr ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2008-08-21 _Entry.Accession_date 2008-08-21 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.111 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'This is an unnatural cyclic tetrapeptide derivative with a 1,4-disubstituted 1,2,3-triazole as a trans amide bond surrogate.' _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.Entry_ID 1 John Beierle . M. . 20040 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 20040 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Scripps Research Institute' . 20040 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Cyclic Pseudotetrapeptide' . 20040 'Cyclic Tetrapeptide' . 20040 SAR . 20040 Somatostatin . 20040 Triazole . 20040 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20040 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 30 20040 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 3 . . 2011-03-15 2008-08-21 update BMRB 'PDBj annotated the coordinate file' 20040 2 . . 2009-06-10 2008-08-21 update BMRB 'complete entry citation' 20040 1 . . 2009-03-06 2008-08-21 original author 'original release' 20040 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 20036 'Cyclic Pseudotetrapeptide (7a)' 20040 BMRB 20037 'Cyclic Pseudotetrapeptide (7b)' 20040 BMRB 20038 'Cyclic Pseudotetrapeptide (7c)' 20040 BMRB 20039 'Cyclic Pseudotetrapeptide (7d)' 20040 BMRB 20041 'Cyclic Pseudotetrapeptide (7f)' 20040 BMRB 20042 'Cyclic Pseudotetrapeptide (7g)' 20040 BMRB 20043 'Cyclic Pseudotetrapeptide (7h)' 20040 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 20040 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19266506 _Citation.Full_citation . _Citation.Title ; Conformationally Homogeneous Heterocyclic Pseudotetrapeptides as Three-Dimensional Scaffolds for Rational Drug Design: Receptor-Selective Somatostatin Analogues ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem., Int. Ed.' _Citation.Journal_name_full . _Citation.Journal_volume 48 _Citation.Journal_issue 26 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 4725 _Citation.Page_last 4729 _Citation.Year 2009 _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.Entry_ID _Citation_author.Citation_ID 1 John Beierle . M. . 20040 1 2 'W. Seth' Horne . . . 20040 1 3 Jan 'van Maarseveen' . H. . 20040 1 4 Beatrice Waser . . . 20040 1 5 'Jean Claude' Reubi . . . 20040 1 6 'M. Reza' Ghadiri . . . 20040 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20040 _Assembly.ID 1 _Assembly.Name 'Cyclic Pseudotetrapeptide' _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 ; The D-PHE and THR residues are linked via a 1,2,3-triazole, where the D-PHE amine is N1 and the THR carbonyl is C4 and C5. The triazole is an amide bond surrogate. It is a 1,4-disubstituted triazole where N1 is the D-Phe amine and C4 is the Thr carbonyl carbon. ; _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 'Cyclic pseudotetrapeptide' 1 $14dFdWdKT A . yes native no no . . . 20040 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_14dFdWdKT _Entity.Sf_category entity _Entity.Sf_framecode 14dFdWdKT _Entity.Entry_ID 20040 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 14dFdWdKT _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 XXXT _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality yes _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 4 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _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 'Somatostatin Mimic' 20040 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 . DPN . 20040 1 2 . DTR . 20040 1 3 . DLY . 20040 1 4 . THR . 20040 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 . DPN 1 1 20040 1 . DTR 2 2 20040 1 . DLY 3 3 20040 1 . THR 4 4 20040 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 20040 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $14dFdWdKT . . organism . . . . . . . . . . . . . . . . . . . . . . . . . . . 'not a natural peptide' . . 20040 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 20040 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $14dFdWdKT . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20040 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DPN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPN _Chem_comp.Entry_ID 20040 _Chem_comp.ID DPN _Chem_comp.Provenance PDB _Chem_comp.Name D-PHENYLALANINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DPN _Chem_comp.PDB_code DPN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2013-02-06 _Chem_comp.Modified_date 2013-02-06 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code F _Chem_comp.Three_letter_code DPN _Chem_comp.Number_atoms_all 23 _Chem_comp.Number_atoms_nh 12 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H11 N O2' _Chem_comp.Formula_weight 165.189 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID c1ccc(cc1)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 20040 DPN c1ccc(cc1)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 20040 DPN COLNVLDHVKWLRT-MRVPVSSYSA-N InChIKey InChI 1.03 20040 DPN InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 InChI InChI 1.03 20040 DPN N[C@H](Cc1ccccc1)C(O)=O SMILES_CANONICAL CACTVS 3.370 20040 DPN N[CH](Cc1ccccc1)C(O)=O SMILES CACTVS 3.370 20040 DPN O=C(O)C(N)Cc1ccccc1 SMILES ACDLabs 12.01 20040 DPN 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-azanyl-3-phenyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 20040 DPN D-phenylalanine 'SYSTEMATIC NAME' ACDLabs 12.01 20040 DPN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 34.692 . 5.147 . 11.886 . -1.074 1.447 0.824 1 . 20040 DPN CA CA CA CA . C . . R 0 . . . 1 no no . . . . 34.648 . 5.692 . 10.509 . -1.289 0.054 0.411 2 . 20040 DPN C C C C . C . . N 0 . . . 1 no no . . . . 33.882 . 7.017 . 10.467 . -2.740 -0.147 0.057 3 . 20040 DPN O O O O . O . . N 0 . . . 1 no no . . . . 33.561 . 7.596 . 11.514 . -3.434 0.805 -0.213 4 . 20040 DPN OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 33.600 . 7.485 . 9.254 . -3.263 -1.383 0.041 5 . 20040 DPN CB CB CB CB . C . . N 0 . . . 1 no no . . . . 36.067 . 5.886 . 9.998 . -0.419 -0.257 -0.809 6 . 20040 DPN CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 36.930 . 6.703 . 10.909 . 1.035 -0.176 -0.422 7 . 20040 DPN CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 37.767 . 6.083 . 11.827 . 1.690 -1.300 0.042 8 . 20040 DPN CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 36.921 . 8.095 . 10.838 . 1.715 1.023 -0.537 9 . 20040 DPN CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 38.584 . 6.833 . 12.661 . 3.024 -1.226 0.397 10 . 20040 DPN CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 37.732 . 8.857 . 11.666 . 3.049 1.097 -0.183 11 . 20040 DPN CZ CZ CZ CZ . C . . N 0 . . . 1 yes no . . . . 38.566 . 8.224 . 12.578 . 3.703 -0.027 0.287 12 . 20040 DPN H H H H . H . . N 0 . . . 1 no no . . . . 35.196 . 4.284 . 11.887 . -1.317 2.086 0.082 13 . 20040 DPN H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 35.149 . 5.801 . 12.489 . -1.589 1.658 1.666 14 . 20040 DPN HA HA HA HA . H . . N 0 . . . 1 no no . . . . 34.135 . 4.973 . 9.854 . -1.019 -0.614 1.229 15 . 20040 DPN HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 33.129 . 8.306 . 9.333 . -4.198 -1.462 -0.192 16 . 20040 DPN HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . 36.530 . 4.896 . 9.877 . -0.644 -1.260 -1.170 17 . 20040 DPN HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . 36.018 . 6.390 . 9.022 . -0.627 0.468 -1.597 18 . 20040 DPN HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 37.782 . 5.005 . 11.893 . 1.160 -2.237 0.128 19 . 20040 DPN HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 36.273 . 8.587 . 10.128 . 1.204 1.900 -0.905 20 . 20040 DPN HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 39.231 . 6.341 . 13.372 . 3.536 -2.105 0.761 21 . 20040 DPN HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 37.715 . 9.935 . 11.602 . 3.581 2.033 -0.273 22 . 20040 DPN HZ HZ HZ HZ . H . . N 0 . . . 1 no no . . . . 39.202 . 8.811 . 13.224 . 4.745 0.031 0.564 23 . 20040 DPN 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 . 20040 DPN 2 . SING N H no N 2 . 20040 DPN 3 . SING N H2 no N 3 . 20040 DPN 4 . SING CA C no N 4 . 20040 DPN 5 . SING CA CB no N 5 . 20040 DPN 6 . SING CA HA no N 6 . 20040 DPN 7 . DOUB C O no N 7 . 20040 DPN 8 . SING C OXT no N 8 . 20040 DPN 9 . SING OXT HXT no N 9 . 20040 DPN 10 . SING CB CG no N 10 . 20040 DPN 11 . SING CB HB2 no N 11 . 20040 DPN 12 . SING CB HB3 no N 12 . 20040 DPN 13 . DOUB CG CD1 yes N 13 . 20040 DPN 14 . SING CG CD2 yes N 14 . 20040 DPN 15 . SING CD1 CE1 yes N 15 . 20040 DPN 16 . SING CD1 HD1 no N 16 . 20040 DPN 17 . DOUB CD2 CE2 yes N 17 . 20040 DPN 18 . SING CD2 HD2 no N 18 . 20040 DPN 19 . DOUB CE1 CZ yes N 19 . 20040 DPN 20 . SING CE1 HE1 no N 20 . 20040 DPN 21 . SING CE2 CZ yes N 21 . 20040 DPN 22 . SING CE2 HE2 no N 22 . 20040 DPN 23 . SING CZ HZ no N 23 . 20040 DPN stop_ save_ save_chem_comp_DTR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DTR _Chem_comp.Entry_ID 20040 _Chem_comp.ID DTR _Chem_comp.Provenance PDB _Chem_comp.Name D-TRYPTOPHAN _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DTR _Chem_comp.PDB_code DTR _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 W _Chem_comp.Three_letter_code DTR _Chem_comp.Number_atoms_all 27 _Chem_comp.Number_atoms_nh 15 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C11 H12 N2 O2' _Chem_comp.Formula_weight 204.225 _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 . _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 c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 20040 DTR c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 20040 DTR InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 InChI InChI 1.03 20040 DTR N[C@H](Cc1c[nH]c2ccccc12)C(O)=O SMILES_CANONICAL CACTVS 3.341 20040 DTR N[CH](Cc1c[nH]c2ccccc12)C(O)=O SMILES CACTVS 3.341 20040 DTR O=C(O)C(N)Cc2c1ccccc1nc2 SMILES ACDLabs 10.04 20040 DTR QIVBCDIJIAJPQS-SECBINFHSA-N InChIKey InChI 1.03 20040 DTR 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-3-(1H-indol-3-yl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 20040 DTR D-tryptophan 'SYSTEMATIC NAME' ACDLabs 10.04 20040 DTR 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 . . . . 25.884 . -1.142 . 31.084 . -3.573 2.693 6.696 1 . 20040 DTR CA CA CA CA . C . . R 0 . . . 1 no no . . . . 26.759 . -0.275 . 30.317 . -3.624 1.467 5.940 2 . 20040 DTR CB CB CB CB . C . . N 0 . . . 1 no no . . . . 27.586 . 0.645 . 31.239 . -4.233 1.707 4.538 3 . 20040 DTR CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 26.725 . 1.588 . 32.059 . -3.859 0.690 3.536 4 . 20040 DTR CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 26.177 . 1.335 . 33.256 . -4.547 -0.472 3.274 5 . 20040 DTR NE1 NE1 NE1 NE1 . N . . N 0 . . . 1 yes no . . . . 25.402 . 2.400 . 33.668 . -3.882 -1.142 2.282 6 . 20040 DTR CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 25.459 . 3.371 . 32.706 . -2.768 -0.432 1.894 7 . 20040 DTR CZ2 CZ2 CZ2 CZ2 . C . . N 0 . . . 1 yes no . . . . 24.842 . 4.628 . 32.664 . -1.802 -0.724 0.925 8 . 20040 DTR CH2 CH2 CH2 CH2 . C . . N 0 . . . 1 yes no . . . . 25.090 . 5.406 . 31.550 . -0.767 0.197 0.745 9 . 20040 DTR CZ3 CZ3 CZ3 CZ3 . C . . N 0 . . . 1 yes no . . . . 25.904 . 4.977 . 30.525 . -0.704 1.364 1.504 10 . 20040 DTR CE3 CE3 CE3 CE3 . C . . N 0 . . . 1 yes no . . . . 26.519 . 3.714 . 30.561 . -1.677 1.644 2.470 11 . 20040 DTR CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 26.285 . 2.900 . 31.676 . -2.730 0.729 2.669 12 . 20040 DTR C C C C . C . . N 0 . . . 1 no no . . . . 25.913 . 0.577 . 29.346 . -4.393 0.392 6.694 13 . 20040 DTR O O O O . O . . N 0 . . . 1 no no . . . . 26.347 . 0.870 . 28.231 . -5.360 0.640 7.407 14 . 20040 DTR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . -3.933 -0.869 6.514 15 . 20040 DTR H H H H . H . . N 0 . . . 1 no no . . . . 25.005 . -0.686 . 31.227 . -4.431 3.093 7.035 16 . 20040 DTR HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 26.304 . -1.341 . 31.969 . -2.722 3.230 6.698 17 . 20040 DTR HA HA HA HA . H . . N 0 . . . 1 no no . . . . 27.461 . -0.903 . 29.749 . -2.588 1.119 5.857 18 . 20040 DTR HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 28.235 . 1.260 . 30.598 . -5.338 1.752 4.630 19 . 20040 DTR HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 28.163 . 0.014 . 31.931 . -3.955 2.728 4.202 20 . 20040 DTR HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 26.322 . 0.425 . 33.819 . -5.450 -0.884 3.703 21 . 20040 DTR HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 24.887 . 2.453 . 34.523 . -4.166 -2.030 1.891 22 . 20040 DTR HZ2 HZ2 HZ2 HZ2 . H . . N 0 . . . 1 no no . . . . 24.203 . 4.972 . 33.464 . -1.851 -1.632 0.332 23 . 20040 DTR HH2 HH2 HH2 HH2 . H . . N 0 . . . 1 no no . . . . 24.631 . 6.381 . 31.480 . -0.000 -0.000 0.000 24 . 20040 DTR HZ3 HZ3 HZ3 HZ3 . H . . N 0 . . . 1 no no . . . . 26.073 . 5.624 . 29.677 . 0.110 2.066 1.346 25 . 20040 DTR HE3 HE3 HE3 HE3 . H . . N 0 . . . 1 no no . . . . 27.153 . 3.381 . 29.753 . -1.614 2.557 3.054 26 . 20040 DTR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -0.520 . 0.524 . -0.597 . -4.432 -1.562 6.995 27 . 20040 DTR 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 . 20040 DTR 2 . SING N H no N 2 . 20040 DTR 3 . SING N HN2 no N 3 . 20040 DTR 4 . SING CA CB no N 4 . 20040 DTR 5 . SING CA C no N 5 . 20040 DTR 6 . SING CA HA no N 6 . 20040 DTR 7 . SING CB CG no N 7 . 20040 DTR 8 . SING CB HB2 no N 8 . 20040 DTR 9 . SING CB HB3 no N 9 . 20040 DTR 10 . DOUB CG CD1 yes N 10 . 20040 DTR 11 . SING CG CD2 yes N 11 . 20040 DTR 12 . SING CD1 NE1 yes N 12 . 20040 DTR 13 . SING CD1 HD1 no N 13 . 20040 DTR 14 . SING NE1 CE2 yes N 14 . 20040 DTR 15 . SING NE1 HE1 no N 15 . 20040 DTR 16 . DOUB CE2 CZ2 yes N 16 . 20040 DTR 17 . SING CE2 CD2 yes N 17 . 20040 DTR 18 . SING CZ2 CH2 yes N 18 . 20040 DTR 19 . SING CZ2 HZ2 no N 19 . 20040 DTR 20 . DOUB CH2 CZ3 yes N 20 . 20040 DTR 21 . SING CH2 HH2 no N 21 . 20040 DTR 22 . SING CZ3 CE3 yes N 22 . 20040 DTR 23 . SING CZ3 HZ3 no N 23 . 20040 DTR 24 . DOUB CE3 CD2 yes N 24 . 20040 DTR 25 . SING CE3 HE3 no N 25 . 20040 DTR 26 . DOUB C O no N 26 . 20040 DTR 27 . SING C OXT no N 27 . 20040 DTR 28 . SING OXT HXT no N 28 . 20040 DTR stop_ save_ save_chem_comp_DLY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DLY _Chem_comp.Entry_ID 20040 _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 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 K _Chem_comp.Three_letter_code DLY _Chem_comp.Number_atoms_all 24 _Chem_comp.Number_atoms_nh 10 _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 . _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 20040 DLY C(CCN)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 20040 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 20040 DLY KDXKERNSBIXSRK-RXMQYKEDSA-N InChIKey InChI 1.03 20040 DLY NCCCC[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 20040 DLY NCCCC[CH](N)C(O)=O SMILES CACTVS 3.341 20040 DLY O=C(O)C(N)CCCCN SMILES ACDLabs 10.04 20040 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 20040 DLY D-lysine 'SYSTEMATIC NAME' ACDLabs 10.04 20040 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 no no . . . . 1.958 . -1.185 . 0.419 . 1.770 0.232 -1.331 1 . 20040 DLY CA CA CA CA . C . . R 0 . . . 1 no no . . . . 2.544 . 0.113 . 0.712 . 0.326 0.498 -1.348 2 . 20040 DLY C C C C . C . . N 0 . . . 1 no no . . . . 1.902 . 1.172 . -0.185 . -0.271 -0.054 -2.616 3 . 20040 DLY O O O O . O . . N 0 . . . 1 no no . . . . 0.678 . 1.242 . -0.292 . 0.220 -1.024 -3.143 4 . 20040 DLY CB CB CB CB . C . . N 0 . . . 1 no no . . . . 2.435 . 0.424 . 2.206 . -0.329 -0.173 -0.140 5 . 20040 DLY CG CG CG CG . C . . N 0 . . . 1 no no . . . . 2.618 . -0.842 . 3.046 . 0.277 0.387 1.147 6 . 20040 DLY CD CD CD CD . C . . N 0 . . . 1 no no . . . . 1.297 . -1.601 . 3.190 . -0.378 -0.283 2.355 7 . 20040 DLY CE CE CE CE . C . . N 0 . . . 1 no no . . . . 1.544 . -3.098 . 3.389 . 0.228 0.277 3.642 8 . 20040 DLY NZ NZ NZ NZ . N . . N 0 . . . 1 no no . . . . 1.361 . -3.467 . 4.810 . -0.401 -0.367 4.802 9 . 20040 DLY OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 2.756 . 1.971 . -0.809 . -1.350 0.530 -3.160 10 . 20040 DLY H H H H . H . . N 0 . . . 1 no no . . . . 0.978 . -1.170 . 0.222 . 2.143 0.602 -2.193 11 . 20040 DLY H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 2.024 . -1.424 . -0.570 . 1.882 -0.769 -1.373 12 . 20040 DLY HA HA HA HA . H . . N 0 . . . 1 no no . . . . 3.606 . 0.053 . 0.471 . 0.153 1.573 -1.304 13 . 20040 DLY HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 1.462 . 0.868 . 2.419 . -0.157 -1.248 -0.184 14 . 20040 DLY HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 3.189 . 1.161 . 2.484 . -1.401 0.023 -0.152 15 . 20040 DLY HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 2.999 . -0.577 . 4.031 . 0.104 1.463 1.191 16 . 20040 DLY HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 3.363 . -1.486 . 2.579 . 1.349 0.191 1.159 17 . 20040 DLY HD2 HD2 HD2 1HD . H . . N 0 . . . 1 no no . . . . 0.685 . -1.444 . 2.301 . -0.206 -1.359 2.311 18 . 20040 DLY HD3 HD3 HD3 2HD . H . . N 0 . . . 1 no no . . . . 0.737 . -1.204 . 4.036 . -1.450 -0.087 2.343 19 . 20040 DLY HE2 HE2 HE2 1HE . H . . N 0 . . . 1 no no . . . . 2.554 . -3.352 . 3.067 . 0.055 1.352 3.686 20 . 20040 DLY HE3 HE3 HE3 2HE . H . . N 0 . . . 1 no no . . . . 0.857 . -3.671 . 2.766 . 1.300 0.080 3.655 21 . 20040 DLY HZ1 HZ1 HZ1 1HZ . H . . N 0 . . . 1 no no . . . . 0.413 . -3.297 . 5.129 . 0.027 0.031 5.624 22 . 20040 DLY HZ2 HZ2 HZ2 2HZ . H . . N 0 . . . 1 no no . . . . 1.976 . -2.941 . 5.422 . -1.367 -0.074 4.808 23 . 20040 DLY HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 2.357 . 2.628 . -1.366 . -1.734 0.175 -3.974 24 . 20040 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 no N 1 . 20040 DLY 2 . SING N H no N 2 . 20040 DLY 3 . SING N H2 no N 3 . 20040 DLY 4 . SING CA C no N 4 . 20040 DLY 5 . SING CA CB no N 5 . 20040 DLY 6 . SING CA HA no N 6 . 20040 DLY 7 . DOUB C O no N 7 . 20040 DLY 8 . SING C OXT no N 8 . 20040 DLY 9 . SING CB CG no N 9 . 20040 DLY 10 . SING CB HB2 no N 10 . 20040 DLY 11 . SING CB HB3 no N 11 . 20040 DLY 12 . SING CG CD no N 12 . 20040 DLY 13 . SING CG HG2 no N 13 . 20040 DLY 14 . SING CG HG3 no N 14 . 20040 DLY 15 . SING CD CE no N 15 . 20040 DLY 16 . SING CD HD2 no N 16 . 20040 DLY 17 . SING CD HD3 no N 17 . 20040 DLY 18 . SING CE NZ no N 18 . 20040 DLY 19 . SING CE HE2 no N 19 . 20040 DLY 20 . SING CE HE3 no N 20 . 20040 DLY 21 . SING NZ HZ1 no N 21 . 20040 DLY 22 . SING NZ HZ2 no N 22 . 20040 DLY 23 . SING OXT HXT no N 23 . 20040 DLY stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 20040 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system DMSO _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 cyclo[1,4-1,2,3-triazole-D-Phe-D-Trp-D-Lys-L-Thr] 'natural abundance' . . 1 $14dFdWdKT . . . 7 12 mM . . . . 20040 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 20040 _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 pH . . pH 20040 1 temperature 295 . K 20040 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 20040 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 20040 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 20040 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 20040 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 20040 _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 spectrometer_1 Bruker DRX . 600 . . . 20040 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 20040 _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 ROESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20040 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20040 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 20040 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 20040 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 20040 _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 $chemical_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 'The proton located at C5 on the triazole ring has the value of 7.648 ppm.' _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 ROESY' . . . 20040 1 2 '2D 1H-1H TOCSY' . . . 20040 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.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 DPN HA H 1 5.014 . . 1 . . . . 1 PHE HA . 20040 1 2 . 1 1 1 1 DPN HB2 H 1 3.511 . . 2 . . . . 1 PHE QB . 20040 1 3 . 1 1 1 1 DPN HB3 H 1 3.511 . . 2 . . . . 1 PHE QB . 20040 1 4 . 1 1 1 1 DPN HD1 H 1 6.778 . . 3 . . . . 1 PHE QD . 20040 1 5 . 1 1 1 1 DPN HD2 H 1 6.778 . . 3 . . . . 1 PHE QD . 20040 1 6 . 1 1 2 2 DTR H H 1 8.082 . . 1 . . . . 2 TRP HN . 20040 1 7 . 1 1 2 2 DTR HA H 1 4.564 . . 1 . . . . 2 TRP HA . 20040 1 8 . 1 1 2 2 DTR HB2 H 1 3.046 . . 2 . . . . 2 TRP QB . 20040 1 9 . 1 1 2 2 DTR HB3 H 1 3.046 . . 2 . . . . 2 TRP QB . 20040 1 10 . 1 1 2 2 DTR HD1 H 1 7.123 . . 1 . . . . 2 TRP HD1 . 20040 1 11 . 1 1 2 2 DTR HE1 H 1 10.918 . . 1 . . . . 2 TRP HE1 . 20040 1 12 . 1 1 3 3 DLY H H 1 7.222 . . 1 . . . . 3 LYS HN . 20040 1 13 . 1 1 3 3 DLY HA H 1 4.218 . . 1 . . . . 3 LYS HA . 20040 1 14 . 1 1 3 3 DLY HB2 H 1 1.523 . . 2 . . . . 3 LYS QB . 20040 1 15 . 1 1 3 3 DLY HB3 H 1 1.523 . . 2 . . . . 3 LYS QB . 20040 1 16 . 1 1 3 3 DLY HD2 H 1 1.513 . . 2 . . . . 3 LYS QD . 20040 1 17 . 1 1 3 3 DLY HD3 H 1 1.513 . . 2 . . . . 3 LYS QD . 20040 1 18 . 1 1 3 3 DLY HE2 H 1 2.746 . . 2 . . . . 3 LYS QE . 20040 1 19 . 1 1 3 3 DLY HE3 H 1 2.746 . . 2 . . . . 3 LYS QE . 20040 1 20 . 1 1 3 3 DLY HG2 H 1 1.166 . . 2 . . . . 3 LYS QG . 20040 1 21 . 1 1 3 3 DLY HG3 H 1 1.166 . . 2 . . . . 3 LYS QG . 20040 1 22 . 1 1 3 3 DLY HZ1 H 1 7.686 . . 1 . . . . 3 LYS QZ . 20040 1 23 . 1 1 3 3 DLY HZ2 H 1 7.686 . . 1 . . . . 3 LYS QZ . 20040 1 24 . 1 1 3 3 DLY HZ3 H 1 7.686 . . 1 . . . . 3 LYS QZ . 20040 1 25 . 1 1 4 4 THR H H 1 8.243 . . 1 . . . . 4 THR HN . 20040 1 26 . 1 1 4 4 THR HA H 1 4.812 . . 1 . . . . 4 THR HA . 20040 1 27 . 1 1 4 4 THR HB H 1 3.949 . . 1 . . . . 4 THR HB . 20040 1 28 . 1 1 4 4 THR HG21 H 1 1.122 . . 1 . . . . 4 THR QG2 . 20040 1 29 . 1 1 4 4 THR HG22 H 1 1.122 . . 1 . . . . 4 THR QG2 . 20040 1 30 . 1 1 4 4 THR HG23 H 1 1.122 . . 1 . . . . 4 THR QG2 . 20040 1 stop_ save_ ############################## # Structure determinations # ############################## ########################## # Conformer statistics # ########################## save_conformer_statistics _Conformer_stat_list.Sf_category conformer_statistics _Conformer_stat_list.Sf_framecode conformer_statistics _Conformer_stat_list.Entry_ID 20040 _Conformer_stat_list.ID 1 _Conformer_stat_list.Text_data_format . _Conformer_stat_list.Text_data . _Conformer_stat_list.Original_conformer_stats_file_ID . _Conformer_stat_list.Conf_family_coord_set_ID 1 _Conformer_stat_list.Conf_family_coord_set_label $ensemble_coordinates _Conformer_stat_list.Representative_conformer_ID . _Conformer_stat_list.Representative_conformer_label . _Conformer_stat_list.Conformer_calculated_total_num 50 _Conformer_stat_list.Conformer_submitted_total_num 30 _Conformer_stat_list.Conformer_selection_criteria 'structures with the least restraint violations' _Conformer_stat_list.Representative_conformer 1 _Conformer_stat_list.Rep_conformer_selection_criteria 'fewest violations' _Conformer_stat_list.Statistical_struct_param_details . _Conformer_stat_list.Details . save_ ##################################### # Conformer family coordinate set # ##################################### save_ensemble_coordinates _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode ensemble_coordinates _Conformer_family_coord_set.Entry_ID 20040 _Conformer_family_coord_set.ID 1 _Conformer_family_coord_set.File_name . _Conformer_family_coord_set.Constraints_PDB_file_ID . _Conformer_family_coord_set.PDB_accession_code . _Conformer_family_coord_set.Sample_condition_list_ID 1 _Conformer_family_coord_set.Sample_condition_list_label $sample_conditions_1 _Conformer_family_coord_set.Atom_site_uncertainty_desc . _Conformer_family_coord_set.Atom_site_ordered_flag_desc . _Conformer_family_coord_set.Details . loop_ _Conformer_family_refinement.Refine_method _Conformer_family_refinement.Refine_details _Conformer_family_refinement.Software_ID _Conformer_family_refinement.Software_label _Conformer_family_refinement.Entry_ID _Conformer_family_refinement.Conformer_family_coord_set_ID 'DGSA-distance geometry simulated annealing' . . . 20040 1 stop_ loop_ _Conformer_family_coord_set_expt.Experiment_ID _Conformer_family_coord_set_expt.Experiment_name _Conformer_family_coord_set_expt.Sample_ID _Conformer_family_coord_set_expt.Sample_label _Conformer_family_coord_set_expt.Sample_state _Conformer_family_coord_set_expt.Entry_ID _Conformer_family_coord_set_expt.Conformer_family_coord_set_ID . . 1 $sample_1 . 20040 1 stop_ save_