data_30346 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30346 _Entry.Title ; NMR ensemble of Tyrocidine A analogue AC3.27 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-09-20 _Entry.Accession_date 2017-09-20 _Entry.Last_release_date 2017-10-23 _Entry.Original_release_date 2017-10-23 _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 A. Cameron A. J. . . 30346 2 P. Ewdards P. J.B. . . 30346 3 E. Harjes E. . . . 30346 4 V. Sarojini V. . . . 30346 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 30346 ; Tyrocidine A Antimicrobial peptide AMP Cyclic peptide 2-aminobenzoic acid 2-Abz Anthranilic acid ; . 30346 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30346 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 65 30346 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2018-03-09 2017-09-20 update BMRB 'update entry citation' 30346 1 . . 2017-11-29 2017-09-20 original author 'original release' 30346 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6B34 'BMRB Entry Tracking System' 30346 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30346 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29140694 _Citation.Full_citation . _Citation.Title ; Tyrocidine A Analogues Bearing the Planar d-Phe-2-Abz Turn Motif: How Conformation Impacts Bioactivity ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 60 _Citation.Journal_issue 23 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 9565 _Citation.Page_last 9574 _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 A. Cameron A. J. . . 30346 1 2 P. Ewdards P. J.B. . . 30346 1 3 E. Harjes E. . . . 30346 1 4 V. Sarojini V. . . . 30346 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30346 _Assembly.ID 1 _Assembly.Name D-PHE-2-ABZ-PHE-D-PHE-ASN-GLN-TYR-VAL-ORN-LEU _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 . . . . . . 30346 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30346 _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 ; XXFXNQYVXL ; _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 10 _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 1310.497 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 . DPN . 30346 1 2 . BE2 . 30346 1 3 . PHE . 30346 1 4 . DPN . 30346 1 5 . ASN . 30346 1 6 . GLN . 30346 1 7 . TYR . 30346 1 8 . VAL . 30346 1 9 . ORN . 30346 1 10 . LEU . 30346 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 30346 1 . BE2 2 2 30346 1 . PHE 3 3 30346 1 . DPN 4 4 30346 1 . ASN 5 5 30346 1 . GLN 6 6 30346 1 . TYR 7 7 30346 1 . VAL 8 8 30346 1 . ORN 9 9 30346 1 . LEU 10 10 30346 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 30346 _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 . 1393 organism . 'Brevibacillus brevis' 'Brevibacillus brevis' . . Bacteria . Brevibacillus brevis . . . . . . . . . . . . . 30346 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 30346 _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' . . . . . . . . . . . . . . . ; Synthetic analogue of tyrocidine A. Sequence is altered at 2 positions relative to natural product. ; 30346 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_BE2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BE2 _Chem_comp.Entry_ID 30346 _Chem_comp.ID BE2 _Chem_comp.Provenance PDB _Chem_comp.Name '2-AMINOBENZOIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code BE2 _Chem_comp.PDB_code BE2 _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 6AB _Chem_comp.One_letter_code X _Chem_comp.Three_letter_code BE2 _Chem_comp.Number_atoms_all 17 _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/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) _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 'C7 H7 N O2' _Chem_comp.Formula_weight 137.136 _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 1AN9 _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 InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) InChI InChI 1.03 30346 BE2 Nc1ccccc1C(O)=O SMILES CACTVS 3.341 30346 BE2 Nc1ccccc1C(O)=O SMILES_CANONICAL CACTVS 3.341 30346 BE2 O=C(O)c1ccccc1N SMILES ACDLabs 10.04 30346 BE2 RWZYAGGXGHYGMB-UHFFFAOYSA-N InChIKey InChI 1.03 30346 BE2 c1ccc(c(c1)C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 30346 BE2 c1ccc(c(c1)C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30346 BE2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '2-aminobenzoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 30346 BE2 '2-aminobenzoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30346 BE2 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 C C C C . C . . N 0 . . . 1 no no . . . . 38.987 . 36.978 . 63.846 . -0.224 -0.008 -1.631 1 . 30346 BE2 O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 39.642 . 37.073 . 62.793 . 0.834 -0.093 -2.221 2 . 30346 BE2 O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 38.881 . 35.895 . 64.445 . -1.376 0.082 -2.324 3 . 30346 BE2 C1 C1 C1 C1 . C . . N 0 . . . 1 yes no . . . . 38.309 . 38.226 . 64.420 . -0.248 -0.004 -0.158 4 . 30346 BE2 C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 38.108 . 38.409 . 65.834 . 0.952 0.015 0.567 5 . 30346 BE2 C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . 37.487 . 39.556 . 66.306 . 0.915 0.019 1.956 6 . 30346 BE2 N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 38.451 . 37.479 . 66.682 . 2.170 0.036 -0.098 7 . 30346 BE2 C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 37.062 . 40.529 . 65.415 . -0.295 -0.001 2.616 8 . 30346 BE2 C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 37.254 . 40.360 . 64.041 . -1.483 -0.026 1.902 9 . 30346 BE2 C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 37.873 . 39.216 . 63.551 . -1.468 -0.031 0.525 10 . 30346 BE2 HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 38.380 . 35.822 . 65.249 . -1.361 0.079 -3.291 11 . 30346 BE2 H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 37.331 . 39.694 . 67.389 . 1.836 0.039 2.520 12 . 30346 BE2 HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 no no . . . . 38.308 . 37.608 . 67.683 . 2.995 0.139 0.402 13 . 30346 BE2 HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 no no . . . . 39.433 . 37.253 . 66.526 . 2.197 -0.055 -1.063 14 . 30346 BE2 H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 36.570 . 41.438 . 65.799 . -0.318 0.001 3.696 15 . 30346 BE2 H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 36.913 . 41.137 . 63.336 . -2.426 -0.043 2.428 16 . 30346 BE2 H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 38.019 . 39.092 . 62.464 . -2.396 -0.051 -0.026 17 . 30346 BE2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C O1 no N 1 . 30346 BE2 2 . SING C O2 no N 2 . 30346 BE2 3 . SING C C1 no N 3 . 30346 BE2 4 . SING O2 HO2 no N 4 . 30346 BE2 5 . DOUB C1 C2 yes N 5 . 30346 BE2 6 . SING C1 C6 yes N 6 . 30346 BE2 7 . SING C2 C3 yes N 7 . 30346 BE2 8 . SING C2 N2 no N 8 . 30346 BE2 9 . DOUB C3 C4 yes N 9 . 30346 BE2 10 . SING C3 H3 no N 10 . 30346 BE2 11 . SING N2 HN21 no N 11 . 30346 BE2 12 . SING N2 HN22 no N 12 . 30346 BE2 13 . SING C4 C5 yes N 13 . 30346 BE2 14 . SING C4 H4 no N 14 . 30346 BE2 15 . DOUB C5 C6 yes N 15 . 30346 BE2 16 . SING C5 H5 no N 16 . 30346 BE2 17 . SING C6 H6 no N 17 . 30346 BE2 stop_ save_ save_chem_comp_DPN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPN _Chem_comp.Entry_ID 30346 _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.Atom_nomenclature_source . _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 COLNVLDHVKWLRT-MRVPVSSYSA-N InChIKey InChI 1.03 30346 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 30346 DPN N[C@H](Cc1ccccc1)C(O)=O SMILES_CANONICAL CACTVS 3.370 30346 DPN N[CH](Cc1ccccc1)C(O)=O SMILES CACTVS 3.370 30346 DPN O=C(O)C(N)Cc1ccccc1 SMILES ACDLabs 12.01 30346 DPN c1ccc(cc1)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 30346 DPN c1ccc(cc1)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 30346 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 30346 DPN D-phenylalanine 'SYSTEMATIC NAME' ACDLabs 12.01 30346 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 . 30346 DPN CA CA CA CA . C . . R 0 . . . 1 no no . . . . 34.648 . 5.692 . 10.509 . -1.289 0.054 0.411 2 . 30346 DPN C C C C . C . . N 0 . . . 1 no no . . . . 33.882 . 7.017 . 10.467 . -2.740 -0.147 0.057 3 . 30346 DPN O O O O . O . . N 0 . . . 1 no no . . . . 33.561 . 7.596 . 11.514 . -3.434 0.805 -0.213 4 . 30346 DPN OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 33.600 . 7.485 . 9.254 . -3.263 -1.383 0.041 5 . 30346 DPN CB CB CB CB . C . . N 0 . . . 1 no no . . . . 36.067 . 5.886 . 9.998 . -0.419 -0.257 -0.809 6 . 30346 DPN CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 36.930 . 6.703 . 10.909 . 1.035 -0.176 -0.422 7 . 30346 DPN CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 37.767 . 6.083 . 11.827 . 1.690 -1.300 0.042 8 . 30346 DPN CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 36.921 . 8.095 . 10.838 . 1.715 1.023 -0.537 9 . 30346 DPN CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 38.584 . 6.833 . 12.661 . 3.024 -1.226 0.397 10 . 30346 DPN CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 37.732 . 8.857 . 11.666 . 3.049 1.097 -0.183 11 . 30346 DPN CZ CZ CZ CZ . C . . N 0 . . . 1 yes no . . . . 38.566 . 8.224 . 12.578 . 3.703 -0.027 0.287 12 . 30346 DPN H H H H . H . . N 0 . . . 1 no no . . . . 35.196 . 4.284 . 11.887 . -1.317 2.086 0.082 13 . 30346 DPN H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 35.149 . 5.801 . 12.489 . -1.589 1.658 1.666 14 . 30346 DPN HA HA HA HA . H . . N 0 . . . 1 no no . . . . 34.135 . 4.973 . 9.854 . -1.019 -0.614 1.229 15 . 30346 DPN HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 33.129 . 8.306 . 9.333 . -4.198 -1.462 -0.192 16 . 30346 DPN HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . 36.530 . 4.896 . 9.877 . -0.644 -1.260 -1.170 17 . 30346 DPN HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . 36.018 . 6.390 . 9.022 . -0.627 0.468 -1.597 18 . 30346 DPN HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 37.782 . 5.005 . 11.893 . 1.160 -2.237 0.128 19 . 30346 DPN HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 36.273 . 8.587 . 10.128 . 1.204 1.900 -0.905 20 . 30346 DPN HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 39.231 . 6.341 . 13.372 . 3.536 -2.105 0.761 21 . 30346 DPN HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 37.715 . 9.935 . 11.602 . 3.581 2.033 -0.273 22 . 30346 DPN HZ HZ HZ HZ . H . . N 0 . . . 1 no no . . . . 39.202 . 8.811 . 13.224 . 4.745 0.031 0.564 23 . 30346 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 . 30346 DPN 2 . SING N H no N 2 . 30346 DPN 3 . SING N H2 no N 3 . 30346 DPN 4 . SING CA C no N 4 . 30346 DPN 5 . SING CA CB no N 5 . 30346 DPN 6 . SING CA HA no N 6 . 30346 DPN 7 . DOUB C O no N 7 . 30346 DPN 8 . SING C OXT no N 8 . 30346 DPN 9 . SING OXT HXT no N 9 . 30346 DPN 10 . SING CB CG no N 10 . 30346 DPN 11 . SING CB HB2 no N 11 . 30346 DPN 12 . SING CB HB3 no N 12 . 30346 DPN 13 . DOUB CG CD1 yes N 13 . 30346 DPN 14 . SING CG CD2 yes N 14 . 30346 DPN 15 . SING CD1 CE1 yes N 15 . 30346 DPN 16 . SING CD1 HD1 no N 16 . 30346 DPN 17 . DOUB CD2 CE2 yes N 17 . 30346 DPN 18 . SING CD2 HD2 no N 18 . 30346 DPN 19 . DOUB CE1 CZ yes N 19 . 30346 DPN 20 . SING CE1 HE1 no N 20 . 30346 DPN 21 . SING CE2 CZ yes N 21 . 30346 DPN 22 . SING CE2 HE2 no N 22 . 30346 DPN 23 . SING CZ HZ no N 23 . 30346 DPN stop_ save_ save_chem_comp_ORN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ORN _Chem_comp.Entry_ID 30346 _Chem_comp.ID ORN _Chem_comp.Provenance PDB _Chem_comp.Name L-ornithine _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code ORN _Chem_comp.PDB_code ORN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code ORN _Chem_comp.Number_atoms_all 21 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ALA _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 H12 N2 O2' _Chem_comp.Formula_weight 132.161 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID AHLPHDHHMVZTML-BYPYZUCNSA-N InChIKey InChI 1.03 30346 ORN C(CC(C(=O)O)N)CN SMILES 'OpenEye OEToolkits' 1.7.6 30346 ORN C(C[C@@H](C(=O)O)N)CN SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 30346 ORN InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 InChI InChI 1.03 30346 ORN NCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.370 30346 ORN NCCC[CH](N)C(O)=O SMILES CACTVS 3.370 30346 ORN O=C(O)C(N)CCCN SMILES ACDLabs 12.01 30346 ORN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2,5-bis(azanyl)pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 30346 ORN L-ornithine 'SYSTEMATIC NAME' ACDLabs 12.01 30346 ORN 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 . . . . 60.217 . 198.291 . 50.550 . 0.747 1.775 0.281 1 . 30346 ORN CA CA CA CA . C . . S 0 . . . 1 no no . . . . 58.991 . 198.276 . 49.700 . 0.791 0.322 0.493 2 . 30346 ORN CB CB CB CB . C . . N 0 . . . 1 no no . . . . 58.217 . 196.979 . 49.925 . -0.353 -0.340 -0.275 3 . 30346 ORN CG CG CG CG . C . . N 0 . . . 1 no no . . . . 57.679 . 196.811 . 51.343 . -1.692 0.114 0.310 4 . 30346 ORN CD CD CD CD . C . . N 0 . . . 1 no no . . . . 56.975 . 195.478 . 51.502 . -2.836 -0.549 -0.459 5 . 30346 ORN NE NE NE NE . N . . N 0 . . . 1 no no . . . . 56.147 . 195.435 . 52.723 . -4.121 -0.113 0.104 6 . 30346 ORN C C C C . C . . N 0 . . . 1 no no . . . . 58.092 . 199.492 . 49.963 . 2.108 -0.218 -0.001 7 . 30346 ORN O O O O . O . . N 0 . . . 1 no no . . . . 58.299 . 200.196 . 50.976 . 2.766 0.421 -0.789 8 . 30346 ORN OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 57.212 . 199.757 . 49.119 . 2.551 -1.408 0.433 9 . 30346 ORN H H H H . H . . N 0 . . . 1 no no . . . . 60.718 . 199.143 . 50.398 . 0.842 2.000 -0.698 10 . 30346 ORN H2 H2 H2 H2 . H . . N 0 . . . 1 no yes . . . . 59.956 . 198.226 . 51.513 . -0.099 2.171 0.663 11 . 30346 ORN HA HA HA HA . H . . N 0 . . . 1 no no . . . . 59.300 . 198.307 . 48.645 . 0.687 0.108 1.557 12 . 30346 ORN HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 57.366 . 196.960 . 49.228 . -0.300 -0.053 -1.326 13 . 30346 ORN HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 no no . . . . 58.888 . 196.135 . 49.708 . -0.269 -1.424 -0.191 14 . 30346 ORN HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 no no . . . . 58.517 . 196.863 . 52.054 . -1.745 -0.174 1.360 15 . 30346 ORN HG3 HG3 HG3 HG3 . H . . N 0 . . . 1 no no . . . . 56.967 . 197.622 . 51.556 . -1.776 1.197 0.225 16 . 30346 ORN HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 56.329 . 195.311 . 50.628 . -2.783 -0.262 -1.509 17 . 30346 ORN HD3 HD3 HD3 HD3 . H . . N 0 . . . 1 no no . . . . 57.731 . 194.681 . 51.557 . -2.751 -1.633 -0.374 18 . 30346 ORN HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 55.700 . 194.543 . 52.792 . -4.197 0.893 0.095 19 . 30346 ORN HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no yes . . . . 56.727 . 195.580 . 53.524 . -4.894 -0.537 -0.387 20 . 30346 ORN HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 56.755 . 200.549 . 49.376 . 3.401 -1.713 0.087 21 . 30346 ORN 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 . 30346 ORN 2 . SING N H no N 2 . 30346 ORN 3 . SING N H2 no N 3 . 30346 ORN 4 . SING CA CB no N 4 . 30346 ORN 5 . SING CA C no N 5 . 30346 ORN 6 . SING CA HA no N 6 . 30346 ORN 7 . SING CB CG no N 7 . 30346 ORN 8 . SING CB HB2 no N 8 . 30346 ORN 9 . SING CB HB3 no N 9 . 30346 ORN 10 . SING CG CD no N 10 . 30346 ORN 11 . SING CG HG2 no N 11 . 30346 ORN 12 . SING CG HG3 no N 12 . 30346 ORN 13 . SING CD NE no N 13 . 30346 ORN 14 . SING CD HD2 no N 14 . 30346 ORN 15 . SING CD HD3 no N 15 . 30346 ORN 16 . SING NE HE1 no N 16 . 30346 ORN 17 . SING NE HE2 no N 17 . 30346 ORN 18 . DOUB C O no N 18 . 30346 ORN 19 . SING C OXT no N 19 . 30346 ORN 20 . SING OXT HXT no N 20 . 30346 ORN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30346 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.7 mM None D-PHE-2-ABZ-PHE-D-PHE-ASN-GLN-TYR-VAL-ORN-LEU, 50% H20 / 50% MeCN' _Sample.Aggregate_sample_number . _Sample.Solvent_system '50% H20 / 50% MeCN' _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 entity_1 'natural abundance' . . 1 $entity_1 . . 0.7 . . mM . . . . 30346 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 30346 _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 6 2 pH 30346 1 pressure 1 . atm 30346 1 temperature 298 . K 30346 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30346 _Software.ID 1 _Software.Type . _Software.Name ANALYSIS _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 30346 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30346 _Software.ID 2 _Software.Type . _Software.Name YASARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID KRIEGER . . 30346 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30346 2 'structure solution' 30346 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30346 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 30346 _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 Avance . 700 . . . 30346 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 30346 _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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30346 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30346 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30346 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30346 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 30346 _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 H 1 TMS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 30346 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 30346 _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 NOESY' . . . 30346 1 2 '2D DQF-COSY' . . . 30346 1 3 '2D 1H-15N HSQC' . . . 30346 1 4 '2D 1H-1H TOCSY' . . . 30346 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 DPN H H 1 8.021 0.002 . 1 . . 46 . A 1 DPN H1 . 30346 1 2 . 1 1 1 1 DPN HA H 1 4.764 0.003 . 1 . . 47 . A 1 DPN HA . 30346 1 3 . 1 1 1 1 DPN HB2 H 1 3.305 0.006 . 2 . . 49 . A 1 DPN HB2 . 30346 1 4 . 1 1 1 1 DPN HB3 H 1 2.947 0.003 . 2 . . 50 . A 1 DPN HB3 . 30346 1 5 . 1 1 2 2 BE2 H3 H 1 7.849 0.001 . 1 . . 55 . A 2 BE2 H3 . 30346 1 6 . 1 1 2 2 BE2 H6 H 1 7.438 0.005 . 1 . . 56 . A 2 BE2 H6 . 30346 1 7 . 1 1 2 2 BE2 HN21 H 1 10.578 0.001 . 1 . . 1 . A 2 BE2 HN21 . 30346 1 8 . 1 1 3 3 PHE H H 1 7.906 0.002 . 1 . . 42 . A 3 PHE H . 30346 1 9 . 1 1 3 3 PHE HA H 1 4.677 0.002 . 1 . . 43 . A 3 PHE HA . 30346 1 10 . 1 1 3 3 PHE HB2 H 1 3.006 0.001 . 2 . . 44 . A 3 PHE HB2 . 30346 1 11 . 1 1 3 3 PHE HB3 H 1 2.959 0.004 . 2 . . 45 . A 3 PHE HB3 . 30346 1 12 . 1 1 4 4 DPN H H 1 7.926 0.002 . 1 . . 38 . A 4 DPN H . 30346 1 13 . 1 1 4 4 DPN HA H 1 4.930 0.003 . 1 . . 39 . A 4 DPN HA . 30346 1 14 . 1 1 4 4 DPN HB2 H 1 2.926 0.006 . 2 . . 40 . A 4 DPN HB2 . 30346 1 15 . 1 1 4 4 DPN HB3 H 1 2.893 0.002 . 2 . . 41 . A 4 DPN HB3 . 30346 1 16 . 1 1 5 5 ASN H H 1 8.397 0.003 . 1 . . 34 . A 5 ASN H . 30346 1 17 . 1 1 5 5 ASN HA H 1 4.637 0.001 . 1 . . 35 . A 5 ASN HA . 30346 1 18 . 1 1 5 5 ASN HB2 H 1 2.603 0.006 . 2 . . 36 . A 5 ASN HB2 . 30346 1 19 . 1 1 5 5 ASN HB3 H 1 2.802 0.004 . 2 . . 37 . A 5 ASN HB3 . 30346 1 20 . 1 1 5 5 ASN HD21 H 1 7.298 0.001 . 1 . . 51 . A 5 ASN HD21 . 30346 1 21 . 1 1 5 5 ASN HD22 H 1 6.640 0.002 . 1 . . 52 . A 5 ASN HD22 . 30346 1 22 . 1 1 6 6 GLN H H 1 8.358 0.001 . 1 . . 29 . A 6 GLN H . 30346 1 23 . 1 1 6 6 GLN HA H 1 3.952 0.002 . 1 . . 28 . A 6 GLN HA . 30346 1 24 . 1 1 6 6 GLN HB2 H 1 1.728 0.003 . 2 . . 30 . A 6 GLN HB2 . 30346 1 25 . 1 1 6 6 GLN HB3 H 1 1.728 0.003 . 2 . . 31 . A 6 GLN HB3 . 30346 1 26 . 1 1 6 6 GLN HG2 H 1 1.924 0.005 . 2 . . 32 . A 6 GLN HG2 . 30346 1 27 . 1 1 6 6 GLN HG3 H 1 1.860 0.002 . 2 . . 33 . A 6 GLN HG3 . 30346 1 28 . 1 1 6 6 GLN HE21 H 1 7.069 0.001 . 1 . . 53 . A 6 GLN HE21 . 30346 1 29 . 1 1 6 6 GLN HE22 H 1 6.570 0.003 . 1 . . 54 . A 6 GLN HE22 . 30346 1 30 . 1 1 7 7 TYR H H 1 8.020 0.001 . 1 . . 7 . A 7 TYR H . 30346 1 31 . 1 1 7 7 TYR HA H 1 4.392 0.004 . 1 . . 6 . A 7 TYR HA . 30346 1 32 . 1 1 7 7 TYR HB2 H 1 3.053 0.007 . 2 . . 4 . A 7 TYR HB2 . 30346 1 33 . 1 1 7 7 TYR HB3 H 1 2.863 0.006 . 2 . . 5 . A 7 TYR HB3 . 30346 1 34 . 1 1 7 7 TYR HD1 H 1 7.027 0.002 . 1 . . 2 . A 7 TYR HD1 . 30346 1 35 . 1 1 7 7 TYR HD2 H 1 7.027 0.002 . 1 . . 2 . A 7 TYR HD2 . 30346 1 36 . 1 1 7 7 TYR HE1 H 1 6.734 0.003 . 1 . . 3 . A 7 TYR HE1 . 30346 1 37 . 1 1 7 7 TYR HE2 H 1 6.734 0.003 . 1 . . 3 . A 7 TYR HE2 . 30346 1 38 . 1 1 8 8 VAL H H 1 7.613 0.002 . 1 . . 15 . A 8 VAL H . 30346 1 39 . 1 1 8 8 VAL HA H 1 4.082 0.002 . 1 . . 16 . A 8 VAL HA . 30346 1 40 . 1 1 8 8 VAL HB H 1 1.911 0.003 . 1 . . 17 . A 8 VAL HB . 30346 1 41 . 1 1 8 8 VAL HG11 H 1 0.811 0.001 . 1 . . 18 . A 8 VAL HG11 . 30346 1 42 . 1 1 8 8 VAL HG12 H 1 0.811 0.001 . 1 . . 18 . A 8 VAL HG12 . 30346 1 43 . 1 1 8 8 VAL HG13 H 1 0.811 0.001 . 1 . . 18 . A 8 VAL HG13 . 30346 1 44 . 1 1 8 8 VAL HG21 H 1 0.811 0.001 . 1 . . 19 . A 8 VAL HG21 . 30346 1 45 . 1 1 8 8 VAL HG22 H 1 0.811 0.001 . 1 . . 19 . A 8 VAL HG22 . 30346 1 46 . 1 1 8 8 VAL HG23 H 1 0.811 0.001 . 1 . . 19 . A 8 VAL HG23 . 30346 1 47 . 1 1 9 9 ORN H H 1 7.935 0.002 . 1 . . 20 . A 9 ORN H . 30346 1 48 . 1 1 9 9 ORN HA H 1 4.515 0.003 . 1 . . 25 . A 9 ORN HA . 30346 1 49 . 1 1 9 9 ORN HB2 H 1 1.647 0.001 . 2 . . 23 . A 9 ORN HB2 . 30346 1 50 . 1 1 9 9 ORN HB3 H 1 1.759 0.006 . 2 . . 24 . A 9 ORN HB3 . 30346 1 51 . 1 1 9 9 ORN HD2 H 1 2.802 0.000 . 1 . . 26 . A 9 ORN HD2 . 30346 1 52 . 1 1 9 9 ORN HD3 H 1 2.802 0.000 . 1 . . 27 . A 9 ORN HD3 . 30346 1 53 . 1 1 9 9 ORN HG2 H 1 1.549 0.003 . 2 . . 21 . A 9 ORN HG2 . 30346 1 54 . 1 1 9 9 ORN HG3 H 1 1.549 0.003 . 2 . . 22 . A 9 ORN HG3 . 30346 1 55 . 1 1 10 10 LEU H H 1 7.512 0.001 . 1 . . 11 . A 10 LEU H . 30346 1 56 . 1 1 10 10 LEU HA H 1 4.472 0.002 . 1 . . 14 . A 10 LEU HA . 30346 1 57 . 1 1 10 10 LEU HB2 H 1 1.241 0.002 . 1 . . 8 . A 10 LEU HB2 . 30346 1 58 . 1 1 10 10 LEU HB3 H 1 1.241 0.002 . 1 . . 9 . A 10 LEU HB3 . 30346 1 59 . 1 1 10 10 LEU HG H 1 1.219 0.003 . 1 . . 10 . A 10 LEU HG . 30346 1 60 . 1 1 10 10 LEU HD11 H 1 0.792 0.003 . 2 . . 12 . A 10 LEU HD11 . 30346 1 61 . 1 1 10 10 LEU HD12 H 1 0.792 0.003 . 2 . . 12 . A 10 LEU HD12 . 30346 1 62 . 1 1 10 10 LEU HD13 H 1 0.792 0.003 . 2 . . 12 . A 10 LEU HD13 . 30346 1 63 . 1 1 10 10 LEU HD21 H 1 0.747 0.004 . 2 . . 13 . A 10 LEU HD21 . 30346 1 64 . 1 1 10 10 LEU HD22 H 1 0.747 0.004 . 2 . . 13 . A 10 LEU HD22 . 30346 1 65 . 1 1 10 10 LEU HD23 H 1 0.747 0.004 . 2 . . 13 . A 10 LEU HD23 . 30346 1 stop_ save_