data_20081 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20081 _Entry.Title ; solution structures of bradykinin - penta-O-galloyl-D-glucopyranose complexe ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2009-04-28 _Entry.Accession_date 2009-04-28 _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 'replacement of PDB structure 1JJQ because it contained some chirality errors for the sugar PGG (Penta Galloyl Glucose).I asked PDB to erase the entry 1JJQ.' _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 Jean-Pierre Monti . . . 20081 2 Sarah Verge . . . 20081 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' . 20081 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID bradykinin . 20081 penta-O-galloyl-D-glucopyranose . 20081 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20081 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 57 20081 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 . . 2011-02-15 2009-04-28 update BMRB 'PDBj annotated the coordinate file' 20081 2 . . 2010-04-15 2009-04-28 update BMRB 'add related PDB ID' 20081 1 . . 2009-06-11 2009-04-28 original author 'original release' 20081 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1JJQ 'previous structure entry' 20081 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 20081 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12049789 _Citation.Full_citation . _Citation.Title 'First observation of solution structures of bradykinin-penta-O-galloyl-D-glucopyranose complexes as determined by NMR and simulated annealing.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full . _Citation.Journal_volume 1571 _Citation.Journal_issue 2 _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 89 _Citation.Page_last 101 _Citation.Year 2002 _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 Sarah Verge . . . 20081 1 2 Tristan Richard . . . 20081 1 3 Serge Moreau . . . 20081 1 4 Alain Nurich . . . 20081 1 5 Jean-Michel Merillon . . . 20081 1 6 Joseph Vercauteren . . . 20081 1 7 Jean-Pierre Monti . . . 20081 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20081 _Assembly.ID 1 _Assembly.Name 'complex BK-PGG' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 'complex between one polyphenol molecule (PGG) and one peptide (bradykinin-BK)' _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 bradykinin 1 $bradykinin A . yes native no no . . . 20081 1 2 penta-O-galloyl-D-glucopyranose 2 $entity_GGP B . yes native no no . . . 20081 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_bradykinin _Entity.Sf_category entity _Entity.Sf_framecode bradykinin _Entity.Entry_ID 20081 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name bradykinin _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 RPPGFSPFR _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 9 _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_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 . ARG . 20081 1 2 . PRO . 20081 1 3 . PRO . 20081 1 4 . GLY . 20081 1 5 . PHE . 20081 1 6 . SER . 20081 1 7 . PRO . 20081 1 8 . PHE . 20081 1 9 . ARG . 20081 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 . ARG 1 1 20081 1 . PRO 2 2 20081 1 . PRO 3 3 20081 1 . GLY 4 4 20081 1 . PHE 5 5 20081 1 . SER 6 6 20081 1 . PRO 7 7 20081 1 . PHE 8 8 20081 1 . ARG 9 9 20081 1 stop_ save_ save_entity_GGP _Entity.Sf_category entity _Entity.Sf_framecode entity_GGP _Entity.Entry_ID 20081 _Entity.ID 2 _Entity.BMRB_code GGP _Entity.Name BETA-1,2,3,4,6-PENTA-O-GALLOYL-D-GLUCOPYRANOSE _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID GGP _Entity.Nonpolymer_comp_label $chem_comp_GGP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 940.677 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID BETA-1,2,3,4,6-PENTA-O-GALLOYL-D-GLUCOPYRANOSE BMRB 20081 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID BETA-1,2,3,4,6-PENTA-O-GALLOYL-D-GLUCOPYRANOSE BMRB 20081 2 GGP 'Three letter code' 20081 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GGP $chem_comp_GGP 20081 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 GGP C1 20081 2 2 1 GGP C10 20081 2 3 1 GGP C11 20081 2 4 1 GGP C12 20081 2 5 1 GGP C14 20081 2 6 1 GGP C16 20081 2 7 1 GGP C18 20081 2 8 1 GGP C19 20081 2 9 1 GGP C2 20081 2 10 1 GGP C21 20081 2 11 1 GGP C22 20081 2 12 1 GGP C23 20081 2 13 1 GGP C25 20081 2 14 1 GGP C27 20081 2 15 1 GGP C29 20081 2 16 1 GGP C3 20081 2 17 1 GGP C30 20081 2 18 1 GGP C33 20081 2 19 1 GGP C35 20081 2 20 1 GGP C36 20081 2 21 1 GGP C37 20081 2 22 1 GGP C39 20081 2 23 1 GGP C4 20081 2 24 1 GGP C41 20081 2 25 1 GGP C43 20081 2 26 1 GGP C45 20081 2 27 1 GGP C47 20081 2 28 1 GGP C48 20081 2 29 1 GGP C49 20081 2 30 1 GGP C5 20081 2 31 1 GGP C51 20081 2 32 1 GGP C53 20081 2 33 1 GGP C55 20081 2 34 1 GGP C57 20081 2 35 1 GGP C59 20081 2 36 1 GGP C60 20081 2 37 1 GGP C61 20081 2 38 1 GGP C63 20081 2 39 1 GGP C65 20081 2 40 1 GGP C67 20081 2 41 1 GGP C8 20081 2 42 1 GGP H11 20081 2 43 1 GGP H13 20081 2 44 1 GGP H15 20081 2 45 1 GGP H17 20081 2 46 1 GGP H18 20081 2 47 1 GGP H22 20081 2 48 1 GGP H24 20081 2 49 1 GGP H26 20081 2 50 1 GGP H28 20081 2 51 1 GGP H29 20081 2 52 1 GGP H301 20081 2 53 1 GGP H302 20081 2 54 1 GGP H36 20081 2 55 1 GGP H38 20081 2 56 1 GGP H40 20081 2 57 1 GGP H42 20081 2 58 1 GGP H43 20081 2 59 1 GGP H48 20081 2 60 1 GGP H50 20081 2 61 1 GGP H52 20081 2 62 1 GGP H54 20081 2 63 1 GGP H55 20081 2 64 1 GGP H60 20081 2 65 1 GGP H62 20081 2 66 1 GGP H64 20081 2 67 1 GGP H66 20081 2 68 1 GGP H67 20081 2 69 1 GGP HC1 20081 2 70 1 GGP HC2 20081 2 71 1 GGP HC3 20081 2 72 1 GGP HC4 20081 2 73 1 GGP HC5 20081 2 74 1 GGP O13 20081 2 75 1 GGP O15 20081 2 76 1 GGP O17 20081 2 77 1 GGP O20 20081 2 78 1 GGP O24 20081 2 79 1 GGP O26 20081 2 80 1 GGP O28 20081 2 81 1 GGP O31 20081 2 82 1 GGP O32 20081 2 83 1 GGP O34 20081 2 84 1 GGP O38 20081 2 85 1 GGP O40 20081 2 86 1 GGP O42 20081 2 87 1 GGP O44 20081 2 88 1 GGP O46 20081 2 89 1 GGP O50 20081 2 90 1 GGP O52 20081 2 91 1 GGP O54 20081 2 92 1 GGP O56 20081 2 93 1 GGP O58 20081 2 94 1 GGP O6 20081 2 95 1 GGP O62 20081 2 96 1 GGP O64 20081 2 97 1 GGP O66 20081 2 98 1 GGP O7 20081 2 99 1 GGP O9 20081 2 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 20081 _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 $bradykinin . 9606 organism . 'Homo Sapiens' Human . . Eukaryota Metazoa Homo Sapiens . . . . . . . . . . . . . . . . . . . . . 20081 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 20081 _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 $bradykinin . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20081 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GGP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GGP _Chem_comp.Entry_ID 20081 _Chem_comp.ID GGP _Chem_comp.Provenance PDB _Chem_comp.Name BETA-1,2,3,4,6-PENTA-O-GALLOYL-D-GLUCOPYRANOSE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code GGP _Chem_comp.PDB_code GGP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code GGP _Chem_comp.Number_atoms_all 99 _Chem_comp.Number_atoms_nh 67 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33+,34-,35-,41-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C41 H32 O26' _Chem_comp.Formula_weight 940.677 _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 1JJQ _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 c1c(cc(c(c1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)c3cc(c(c(c3)O)O)O)OC(=O)c4cc(c(c(c4)O)O)O)OC(=O)c5cc(c(c(c5)O)O)O)OC(=O)c6cc(c(c(c6)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 20081 GGP c1c(cc(c(c1O)O)O)C(=O)OC[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)OC(=O)c3cc(c(c(c3)O)O)O)OC(=O)c4cc(c(c(c4)O)O)O)OC(=O)c5cc(c(c(c5)O)O)O)OC(=O)c6cc(c(c(c6)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 20081 GGP InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33+,34-,35-,41-/m0/s1 InChI InChI 1.03 20081 GGP Oc1cc(cc(O)c1O)C(=O)OC[C@@H]2O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@@H]2OC(=O)c6cc(O)c(O)c(O)c6 SMILES_CANONICAL CACTVS 3.341 20081 GGP Oc1cc(cc(O)c1O)C(=O)OC[CH]2O[CH](OC(=O)c3cc(O)c(O)c(O)c3)[CH](OC(=O)c4cc(O)c(O)c(O)c4)[CH](OC(=O)c5cc(O)c(O)c(O)c5)[CH]2OC(=O)c6cc(O)c(O)c(O)c6 SMILES CACTVS 3.341 20081 GGP O=C(OC4OC(C(OC(=O)c1cc(O)c(O)c(O)c1)C(OC(=O)c2cc(O)c(O)c(O)c2)C4OC(=O)c3cc(O)c(O)c(O)c3)COC(=O)c5cc(O)c(O)c(O)c5)c6cc(O)c(O)c(O)c6 SMILES ACDLabs 10.04 20081 GGP QJYNZEYHSMRWBK-CGKDMBANSA-N InChIKey InChI 1.03 20081 GGP 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 1,2,3,4,6-pentakis-O-[(3,4,5-trihydroxyphenyl)carbonyl]-alpha-L-gulopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 20081 GGP '[(2S,3S,4S,5R,6S)-3,4,5-tris[(3,4,5-trihydroxyphenyl)carbonyloxy]-6-[(3,4,5-trihydroxyphenyl)carbonyloxymethyl]oxan-2-yl] 3,4,5-trihydroxybenzoate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 20081 GGP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . S 0 . . . 1 no no . . . . 8.052 . 2.995 . -13.152 . -0.017 -0.548 1.734 1 . 20081 GGP C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . 7.977 . 3.395 . -11.635 . -1.246 -1.399 1.407 2 . 20081 GGP C3 C3 C3 C3 . C . . S 0 . . . 1 no no . . . . 8.700 . 4.801 . -11.368 . -1.673 -1.124 -0.038 3 . 20081 GGP C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . 9.580 . 5.450 . -12.505 . -1.861 0.387 -0.214 4 . 20081 GGP C5 C5 C5 C5 . C . . S 0 . . . 1 no no . . . . 10.243 . 4.406 . -13.478 . -0.586 1.103 0.236 5 . 20081 GGP O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 9.442 . 3.147 . -13.662 . -0.342 0.834 1.615 6 . 20081 GGP O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . 8.638 . 4.404 . -15.866 . 0.536 0.630 -0.553 7 . 20081 GGP C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 9.736 . 4.980 . -15.870 . 0.957 1.340 -1.618 8 . 20081 GGP O9 O9 O9 O9 . O . . N 0 . . . 1 no no . . . . 10.583 . 5.029 . -14.754 . 0.325 2.308 -1.992 9 . 20081 GGP C10 C10 C10 C10 . C . . N 0 . . . 1 yes no . . . . 10.188 . 5.663 . -17.128 . 2.186 0.941 -2.330 10 . 20081 GGP C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . 11.413 . 6.319 . -17.168 . 2.547 1.585 -3.517 11 . 20081 GGP C12 C12 C12 C12 . C . . N 0 . . . 1 yes no . . . . 11.839 . 6.950 . -18.320 . 3.699 1.210 -4.182 12 . 20081 GGP O13 O13 O13 O13 . O . . N 0 . . . 1 no no . . . . 13.049 . 7.592 . -18.340 . 4.052 1.837 -5.336 13 . 20081 GGP C14 C14 C14 C14 . C . . N 0 . . . 1 yes no . . . . 11.048 . 6.936 . -19.449 . 4.499 0.191 -3.671 14 . 20081 GGP O15 O15 O15 O15 . O . . N 0 . . . 1 no no . . . . 11.471 . 7.563 . -20.592 . 5.631 -0.175 -4.328 15 . 20081 GGP C16 C16 C16 C16 . C . . N 0 . . . 1 yes no . . . . 9.830 . 6.289 . -19.427 . 4.142 -0.451 -2.489 16 . 20081 GGP O17 O17 O17 O17 . O . . N 0 . . . 1 no no . . . . 9.043 . 6.273 . -20.548 . 4.926 -1.445 -1.993 17 . 20081 GGP C18 C18 C18 C18 . C . . N 0 . . . 1 yes no . . . . 9.403 . 5.657 . -18.276 . 2.994 -0.076 -1.817 18 . 20081 GGP C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . 7.511 . -0.014 . -15.340 . 2.186 -0.131 4.689 19 . 20081 GGP O20 O20 O20 O20 . O . . N 0 . . . 1 no no . . . . 6.696 . -0.767 . -14.785 . 1.730 -0.888 5.523 20 . 20081 GGP C21 C21 C21 C21 . C . . N 0 . . . 1 yes no . . . . 8.164 . -0.481 . -16.608 . 3.372 0.685 5.004 21 . 20081 GGP C22 C22 C22 C22 . C . . N 0 . . . 1 yes no . . . . 7.899 . -1.740 . -17.135 . 3.974 0.590 6.262 22 . 20081 GGP C23 C23 C23 C23 . C . . N 0 . . . 1 yes no . . . . 8.507 . -2.158 . -18.303 . 5.086 1.356 6.555 23 . 20081 GGP O24 O24 O24 O24 . O . . N 0 . . . 1 no no . . . . 8.237 . -3.403 . -18.807 . 5.672 1.264 7.779 24 . 20081 GGP C25 C25 C25 C25 . C . . N 0 . . . 1 yes no . . . . 9.390 . -1.326 . -18.958 . 5.604 2.226 5.599 25 . 20081 GGP O26 O26 O26 O26 . O . . N 0 . . . 1 no no . . . . 9.995 . -1.742 . -20.115 . 6.698 2.979 5.890 26 . 20081 GGP C27 C27 C27 C27 . C . . N 0 . . . 1 yes no . . . . 9.668 . -0.077 . -18.443 . 5.010 2.320 4.343 27 . 20081 GGP O28 O28 O28 O28 . O . . N 0 . . . 1 no no . . . . 10.551 . 0.748 . -19.090 . 5.522 3.167 3.411 28 . 20081 GGP C29 C29 C29 C29 . C . . N 0 . . . 1 yes no . . . . 9.061 . 0.342 . -17.276 . 3.898 1.556 4.045 29 . 20081 GGP C30 C30 C30 C30 . C . . N 0 . . . 1 no no . . . . 7.537 . 1.588 . -13.483 . 0.438 -0.842 3.165 30 . 20081 GGP O31 O31 O31 O31 . O . . N 0 . . . 1 no no . . . . 7.857 . 1.249 . -14.851 . 1.607 -0.038 3.475 31 . 20081 GGP O32 O32 O32 O32 . O . . N 0 . . . 1 no no . . . . 8.705 . 2.380 . -10.872 . -2.332 -1.056 2.308 32 . 20081 GGP C33 C33 C33 C33 . C . . N 0 . . . 1 no no . . . . 8.321 . 1.963 . -9.594 . -2.476 -1.718 3.473 33 . 20081 GGP O34 O34 O34 O34 . O . . N 0 . . . 1 no no . . . . 7.254 . 2.295 . -9.059 . -1.696 -2.602 3.769 34 . 20081 GGP C35 C35 C35 C35 . C . . N 0 . . . 1 yes no . . . . 9.277 . 1.085 . -8.846 . -3.579 -1.370 4.388 35 . 20081 GGP C36 C36 C36 C36 . C . . N 0 . . . 1 yes no . . . . 8.984 . 0.637 . -7.565 . -3.729 -2.056 5.596 36 . 20081 GGP C37 C37 C37 C37 . C . . N 0 . . . 1 yes no . . . . 9.870 . -0.172 . -6.882 . -4.763 -1.728 6.452 37 . 20081 GGP O38 O38 O38 O38 . O . . N 0 . . . 1 no no . . . . 9.568 . -0.605 . -5.618 . -4.910 -2.395 7.628 38 . 20081 GGP C39 C39 C39 C39 . C . . N 0 . . . 1 yes no . . . . 11.063 . -0.541 . -7.471 . -5.656 -0.715 6.111 39 . 20081 GGP O40 O40 O40 O40 . O . . N 0 . . . 1 no no . . . . 11.943 . -1.342 . -6.792 . -6.672 -0.395 6.954 40 . 20081 GGP C41 C41 C41 C41 . C . . N 0 . . . 1 yes no . . . . 11.370 . -0.098 . -8.741 . -5.509 -0.030 4.908 41 . 20081 GGP O42 O42 O42 O42 . O . . N 0 . . . 1 no no . . . . 12.557 . -0.458 . -9.322 . -6.382 0.958 4.578 42 . 20081 GGP C43 C43 C43 C43 . C . . N 0 . . . 1 yes no . . . . 10.484 . 0.711 . -9.425 . -4.473 -0.350 4.051 43 . 20081 GGP O44 O44 O44 O44 . O . . N 0 . . . 1 no no . . . . 8.691 . 6.234 . -13.352 . -2.120 0.687 -1.611 44 . 20081 GGP C45 C45 C45 C45 . C . . N 0 . . . 1 no no . . . . 8.617 . 7.629 . -13.298 . -2.873 1.754 -1.942 45 . 20081 GGP O46 O46 O46 O46 . O . . N 0 . . . 1 no no . . . . 9.382 . 8.328 . -12.619 . -3.336 2.465 -1.072 46 . 20081 GGP C47 C47 C47 C47 . C . . N 0 . . . 1 yes no . . . . 7.547 . 8.293 . -14.116 . -3.135 2.059 -3.361 47 . 20081 GGP C48 C48 C48 C48 . C . . N 0 . . . 1 yes no . . . . 7.411 . 9.676 . -14.136 . -3.916 3.165 -3.707 48 . 20081 GGP C49 C49 C49 C49 . C . . N 0 . . . 1 yes no . . . . 6.433 . 10.279 . -14.902 . -4.161 3.448 -5.037 49 . 20081 GGP O50 O50 O50 O50 . O . . N 0 . . . 1 no no . . . . 6.316 . 11.644 . -14.911 . -4.920 4.525 -5.374 50 . 20081 GGP C51 C51 C51 C51 . C . . N 0 . . . 1 yes no . . . . 5.570 . 9.509 . -15.653 . -3.630 2.633 -6.033 51 . 20081 GGP O52 O52 O52 O52 . O . . N 0 . . . 1 no no . . . . 4.597 . 10.108 . -16.410 . -3.872 2.914 -7.340 52 . 20081 GGP C53 C53 C53 C53 . C . . N 0 . . . 1 yes no . . . . 5.684 . 8.135 . -15.636 . -2.851 1.530 -5.692 53 . 20081 GGP O54 O54 O54 O54 . O . . N 0 . . . 1 no no . . . . 4.823 . 7.368 . -16.375 . -2.333 0.736 -6.667 54 . 20081 GGP C55 C55 C55 C55 . C . . N 0 . . . 1 yes no . . . . 6.664 . 7.531 . -14.873 . -2.599 1.245 -4.363 55 . 20081 GGP O56 O56 O56 O56 . O . . N 0 . . . 1 no no . . . . 7.776 . 5.861 . -10.941 . -0.649 -1.597 -0.952 56 . 20081 GGP C57 C57 C57 C57 . C . . N 0 . . . 1 no no . . . . 7.257 . 5.894 . -9.643 . -0.989 -2.017 -2.186 57 . 20081 GGP O58 O58 O58 O58 . O . . N 0 . . . 1 no no . . . . 6.802 . 4.884 . -9.095 . -2.139 -1.918 -2.566 58 . 20081 GGP C59 C59 C59 C59 . C . . N 0 . . . 1 yes no . . . . 7.266 . 7.188 . -8.891 . 0.033 -2.599 -3.075 59 . 20081 GGP C60 C60 C60 C60 . C . . N 0 . . . 1 yes no . . . . 6.714 . 7.275 . -7.619 . -0.287 -2.917 -4.398 60 . 20081 GGP C61 C61 C61 C61 . C . . N 0 . . . 1 yes no . . . . 6.815 . 8.439 . -6.886 . 0.673 -3.462 -5.229 61 . 20081 GGP O62 O62 O62 O62 . O . . N 0 . . . 1 no no . . . . 6.296 . 8.497 . -5.619 . 0.361 -3.772 -6.516 62 . 20081 GGP C63 C63 C63 C63 . C . . N 0 . . . 1 yes no . . . . 7.455 . 9.537 . -7.421 . 1.960 -3.693 -4.749 63 . 20081 GGP O64 O64 O64 O64 . O . . N 0 . . . 1 no no . . . . 7.597 . 10.672 . -6.670 . 2.902 -4.229 -5.568 64 . 20081 GGP C65 C65 C65 C65 . C . . N 0 . . . 1 yes no . . . . 7.966 . 9.480 . -8.702 . 2.282 -3.376 -3.432 65 . 20081 GGP O66 O66 O66 O66 . O . . N 0 . . . 1 no no . . . . 8.587 . 10.577 . -9.239 . 3.540 -3.603 -2.968 66 . 20081 GGP C67 C67 C67 C67 . C . . N 0 . . . 1 yes no . . . . 7.866 . 8.315 . -9.437 . 1.327 -2.827 -2.598 67 . 20081 GGP HC1 HC1 HC1 HC1 . H . . N 0 . . . 1 no no . . . . 7.424 . 3.734 . -13.684 . 0.787 -0.792 1.040 68 . 20081 GGP HC2 HC2 HC2 HC2 . H . . N 0 . . . 1 no no . . . . 6.916 . 3.444 . -11.323 . -0.998 -2.454 1.520 69 . 20081 GGP HC3 HC3 HC3 HC3 . H . . N 0 . . . 1 no no . . . . 9.422 . 4.626 . -10.545 . -2.613 -1.636 -0.245 70 . 20081 GGP HC4 HC4 HC4 HC4 . H . . N 0 . . . 1 no no . . . . 10.367 . 6.060 . -12.027 . -2.702 0.723 0.392 71 . 20081 GGP HC5 HC5 HC5 HC5 . H . . N 0 . . . 1 no no . . . . 11.193 . 4.102 . -13.002 . -0.704 2.177 0.091 72 . 20081 GGP H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 12.050 . 6.344 . -16.294 . 1.927 2.375 -3.913 73 . 20081 GGP H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 13.464 . 7.505 . -17.479 . 4.607 2.588 -5.088 74 . 20081 GGP H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . 10.804 . 7.454 . -21.273 . 6.347 0.371 -3.977 75 . 20081 GGP H17 H17 H17 H17 . H . . N 0 . . . 1 no no . . . . 8.239 . 5.784 . -20.359 . 5.618 -1.020 -1.468 76 . 20081 GGP H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . 8.446 . 5.155 . -18.276 . 2.717 -0.575 -0.900 77 . 20081 GGP H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . 7.222 . -2.410 . -16.623 . 3.570 -0.082 7.005 78 . 20081 GGP H24 H24 H24 H24 . H . . N 0 . . . 1 no no . . . . 8.741 . -3.529 . -19.614 . 6.340 0.568 7.717 79 . 20081 GGP H26 H26 H26 H26 . H . . N 0 . . . 1 no no . . . . 9.691 . -2.628 . -20.325 . 6.374 3.812 6.260 80 . 20081 GGP H28 H28 H28 H28 . H . . N 0 . . . 1 no no . . . . 10.628 . 1.570 . -18.599 . 5.079 4.018 3.533 81 . 20081 GGP H29 H29 H29 H29 . H . . N 0 . . . 1 no no . . . . 9.300 . 1.321 . -16.883 . 3.435 1.631 3.072 82 . 20081 GGP H301 H301 H301 1H30 . H . . N 0 . . . 0 no no . . . . 6.446 . 1.523 . -13.317 . 0.690 -1.899 3.257 83 . 20081 GGP H302 H302 H302 2H30 . H . . N 0 . . . 0 no no . . . . 8.010 . 0.848 . -12.810 . -0.365 -0.598 3.860 84 . 20081 GGP H36 H36 H36 H36 . H . . N 0 . . . 1 no no . . . . 8.057 . 0.936 . -7.095 . -3.037 -2.842 5.861 85 . 20081 GGP H38 H38 H38 H38 . H . . N 0 . . . 1 no no . . . . 10.288 . -1.151 . -5.294 . -4.396 -1.911 8.289 86 . 20081 GGP H40 H40 H40 H40 . H . . N 0 . . . 1 no no . . . . 11.574 . -1.553 . -5.931 . -6.338 0.291 7.547 87 . 20081 GGP H42 H42 H42 H42 . H . . N 0 . . . 1 no no . . . . 13.047 . -1.015 . -8.713 . -6.017 1.782 4.930 88 . 20081 GGP H43 H43 H43 H43 . H . . N 0 . . . 1 no no . . . . 10.746 . 1.063 . -10.417 . -4.359 0.181 3.118 89 . 20081 GGP H48 H48 H48 H48 . H . . N 0 . . . 1 no no . . . . 8.070 . 10.293 . -13.545 . -4.329 3.798 -2.935 90 . 20081 GGP H50 H50 H50 H50 . H . . N 0 . . . 1 no no . . . . 5.590 . 11.892 . -15.489 . -4.316 5.274 -5.470 91 . 20081 GGP H52 H52 H52 H52 . H . . N 0 . . . 1 no no . . . . 4.091 . 9.429 . -16.861 . -3.162 3.499 -7.636 92 . 20081 GGP H54 H54 H54 H54 . H . . N 0 . . . 1 no no . . . . 5.042 . 6.442 . -16.248 . -1.467 1.101 -6.894 93 . 20081 GGP H55 H55 H55 H55 . H . . N 0 . . . 1 no no . . . . 6.726 . 6.450 . -14.869 . -1.995 0.390 -4.099 94 . 20081 GGP H60 H60 H60 H60 . H . . N 0 . . . 1 no no . . . . 6.207 . 6.421 . -7.192 . -1.285 -2.738 -4.770 95 . 20081 GGP H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . 5.896 . 7.651 . -5.406 . 0.549 -2.985 -7.046 96 . 20081 GGP H64 H64 H64 H64 . H . . N 0 . . . 1 no no . . . . 7.191 . 10.531 . -5.811 . 3.348 -3.489 -6.003 97 . 20081 GGP H66 H66 H66 H66 . H . . N 0 . . . 1 no no . . . . 8.884 . 10.364 . -10.127 . 4.027 -2.773 -3.064 98 . 20081 GGP H67 H67 H67 H67 . H . . N 0 . . . 1 no no . . . . 8.269 . 8.287 . -10.442 . 1.578 -2.581 -1.577 99 . 20081 GGP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 20081 GGP 2 . SING C1 O6 no N 2 . 20081 GGP 3 . SING C1 C30 no N 3 . 20081 GGP 4 . SING C1 HC1 no N 4 . 20081 GGP 5 . SING C2 C3 no N 5 . 20081 GGP 6 . SING C2 O32 no N 6 . 20081 GGP 7 . SING C2 HC2 no N 7 . 20081 GGP 8 . SING C3 C4 no N 8 . 20081 GGP 9 . SING C3 O56 no N 9 . 20081 GGP 10 . SING C3 HC3 no N 10 . 20081 GGP 11 . SING C4 C5 no N 11 . 20081 GGP 12 . SING C4 O44 no N 12 . 20081 GGP 13 . SING C4 HC4 no N 13 . 20081 GGP 14 . SING C5 O6 no N 14 . 20081 GGP 15 . SING C5 O7 no N 15 . 20081 GGP 16 . SING C5 HC5 no N 16 . 20081 GGP 17 . SING O7 C8 no N 17 . 20081 GGP 18 . DOUB C8 O9 no N 18 . 20081 GGP 19 . SING C8 C10 no N 19 . 20081 GGP 20 . SING C10 C11 yes N 20 . 20081 GGP 21 . DOUB C10 C18 yes N 21 . 20081 GGP 22 . DOUB C11 C12 yes N 22 . 20081 GGP 23 . SING C11 H11 no N 23 . 20081 GGP 24 . SING C12 O13 no N 24 . 20081 GGP 25 . SING C12 C14 yes N 25 . 20081 GGP 26 . SING O13 H13 no N 26 . 20081 GGP 27 . SING C14 O15 no N 27 . 20081 GGP 28 . DOUB C14 C16 yes N 28 . 20081 GGP 29 . SING O15 H15 no N 29 . 20081 GGP 30 . SING C16 O17 no N 30 . 20081 GGP 31 . SING C16 C18 yes N 31 . 20081 GGP 32 . SING O17 H17 no N 32 . 20081 GGP 33 . SING C18 H18 no N 33 . 20081 GGP 34 . DOUB C19 O20 no N 34 . 20081 GGP 35 . SING C19 C21 no N 35 . 20081 GGP 36 . SING C19 O31 no N 36 . 20081 GGP 37 . DOUB C21 C22 yes N 37 . 20081 GGP 38 . SING C21 C29 yes N 38 . 20081 GGP 39 . SING C22 C23 yes N 39 . 20081 GGP 40 . SING C22 H22 no N 40 . 20081 GGP 41 . SING C23 O24 no N 41 . 20081 GGP 42 . DOUB C23 C25 yes N 42 . 20081 GGP 43 . SING O24 H24 no N 43 . 20081 GGP 44 . SING C25 O26 no N 44 . 20081 GGP 45 . SING C25 C27 yes N 45 . 20081 GGP 46 . SING O26 H26 no N 46 . 20081 GGP 47 . SING C27 O28 no N 47 . 20081 GGP 48 . DOUB C27 C29 yes N 48 . 20081 GGP 49 . SING O28 H28 no N 49 . 20081 GGP 50 . SING C29 H29 no N 50 . 20081 GGP 51 . SING C30 O31 no N 51 . 20081 GGP 52 . SING C30 H301 no N 52 . 20081 GGP 53 . SING C30 H302 no N 53 . 20081 GGP 54 . SING O32 C33 no N 54 . 20081 GGP 55 . DOUB C33 O34 no N 55 . 20081 GGP 56 . SING C33 C35 no N 56 . 20081 GGP 57 . DOUB C35 C36 yes N 57 . 20081 GGP 58 . SING C35 C43 yes N 58 . 20081 GGP 59 . SING C36 C37 yes N 59 . 20081 GGP 60 . SING C36 H36 no N 60 . 20081 GGP 61 . SING C37 O38 no N 61 . 20081 GGP 62 . DOUB C37 C39 yes N 62 . 20081 GGP 63 . SING O38 H38 no N 63 . 20081 GGP 64 . SING C39 O40 no N 64 . 20081 GGP 65 . SING C39 C41 yes N 65 . 20081 GGP 66 . SING O40 H40 no N 66 . 20081 GGP 67 . SING C41 O42 no N 67 . 20081 GGP 68 . DOUB C41 C43 yes N 68 . 20081 GGP 69 . SING O42 H42 no N 69 . 20081 GGP 70 . SING C43 H43 no N 70 . 20081 GGP 71 . SING O44 C45 no N 71 . 20081 GGP 72 . DOUB C45 O46 no N 72 . 20081 GGP 73 . SING C45 C47 no N 73 . 20081 GGP 74 . DOUB C47 C48 yes N 74 . 20081 GGP 75 . SING C47 C55 yes N 75 . 20081 GGP 76 . SING C48 C49 yes N 76 . 20081 GGP 77 . SING C48 H48 no N 77 . 20081 GGP 78 . SING C49 O50 no N 78 . 20081 GGP 79 . DOUB C49 C51 yes N 79 . 20081 GGP 80 . SING O50 H50 no N 80 . 20081 GGP 81 . SING C51 O52 no N 81 . 20081 GGP 82 . SING C51 C53 yes N 82 . 20081 GGP 83 . SING O52 H52 no N 83 . 20081 GGP 84 . SING C53 O54 no N 84 . 20081 GGP 85 . DOUB C53 C55 yes N 85 . 20081 GGP 86 . SING O54 H54 no N 86 . 20081 GGP 87 . SING C55 H55 no N 87 . 20081 GGP 88 . SING O56 C57 no N 88 . 20081 GGP 89 . DOUB C57 O58 no N 89 . 20081 GGP 90 . SING C57 C59 no N 90 . 20081 GGP 91 . DOUB C59 C60 yes N 91 . 20081 GGP 92 . SING C59 C67 yes N 92 . 20081 GGP 93 . SING C60 C61 yes N 93 . 20081 GGP 94 . SING C60 H60 no N 94 . 20081 GGP 95 . SING C61 O62 no N 95 . 20081 GGP 96 . DOUB C61 C63 yes N 96 . 20081 GGP 97 . SING O62 H62 no N 97 . 20081 GGP 98 . SING C63 O64 no N 98 . 20081 GGP 99 . SING C63 C65 yes N 99 . 20081 GGP 100 . SING O64 H64 no N 100 . 20081 GGP 101 . SING C65 O66 no N 101 . 20081 GGP 102 . DOUB C65 C67 yes N 102 . 20081 GGP 103 . SING O66 H66 no N 103 . 20081 GGP 104 . SING C67 H67 no N 104 . 20081 GGP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 20081 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 bradykinin 'natural abundance' . . 1 $bradykinin . . 20 . . mM . . . . 20081 1 2 penta-O-galloyl-D-glucopyranose 'natural abundance' . . 2 $entity_GGP . . 20 . . mM . . . . 20081 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 20081 1 4 DMSO 'natural abundance' . . . . . . 10 . . % . . . . 20081 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 20081 _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 6.4 0.1 pH 20081 1 pressure 1 . atm 20081 1 temperature 303 1 K 20081 1 stop_ save_ ############################ # Computer software used # ############################ save_InsightII _Software.Sf_category software _Software.Sf_framecode InsightII _Software.Entry_ID 20081 _Software.ID 1 _Software.Name InsightII _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 20081 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 20081 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 20081 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 20081 _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 Avance . 500 . . . 20081 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 20081 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20081 1 2 '2D 1H-1H ROESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20081 1 3 '2D 1H-13C HMBC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20081 1 4 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20081 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 20081 _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 . . . . . . . . . 20081 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 20081 _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 . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 20081 1 2 '2D 1H-1H ROESY' . . . 20081 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 ARG HA H 1 4.38 0.003 . 1 . . . . 1 ARG HA . 20081 1 2 . 1 1 1 1 ARG HB2 H 1 1.97 0.005 . 1 . . . . 1 ARG HB2 . 20081 1 3 . 1 1 1 1 ARG HB3 H 1 1.97 0.005 . 1 . . . . 1 ARG HB3 . 20081 1 4 . 1 1 1 1 ARG HD2 H 1 3.33 0.003 . 1 . . . . 1 ARG HD2 . 20081 1 5 . 1 1 1 1 ARG HD3 H 1 3.33 0.003 . 1 . . . . 1 ARG HD3 . 20081 1 6 . 1 1 1 1 ARG HG2 H 1 1.77 0.003 . 1 . . . . 1 ARG HG2 . 20081 1 7 . 1 1 1 1 ARG HG3 H 1 1.77 0.003 . 1 . . . . 1 ARG HG3 . 20081 1 8 . 1 1 2 2 PRO HA H 1 4.77 0.005 . 1 . . . . 2 PRO HA . 20081 1 9 . 1 1 2 2 PRO HB2 H 1 2.40 0.006 . 2 . . . . 2 PRO HB2 . 20081 1 10 . 1 1 2 2 PRO HB3 H 1 1.91 0.006 . 2 . . . . 2 PRO HB3 . 20081 1 11 . 1 1 2 2 PRO HD2 H 1 3.75 0.004 . 2 . . . . 2 PRO HD2 . 20081 1 12 . 1 1 2 2 PRO HD3 H 1 3.51 0.003 . 2 . . . . 2 PRO HD3 . 20081 1 13 . 1 1 2 2 PRO HG2 H 1 2.02 0.005 . 1 . . . . 2 PRO HG2 . 20081 1 14 . 1 1 2 2 PRO HG3 H 1 2.02 0.005 . 1 . . . . 2 PRO HG3 . 20081 1 15 . 1 1 3 3 PRO HA H 1 4.49 0.002 . 1 . . . . 3 PRO HA . 20081 1 16 . 1 1 3 3 PRO HB2 H 1 2.34 0.003 . 2 . . . . 3 PRO HB2 . 20081 1 17 . 1 1 3 3 PRO HB3 H 1 1.97 0.004 . 2 . . . . 3 PRO HB3 . 20081 1 18 . 1 1 3 3 PRO HD2 H 1 3.84 0.002 . 2 . . . . 3 PRO HD2 . 20081 1 19 . 1 1 3 3 PRO HD3 H 1 3.68 0.005 . 2 . . . . 3 PRO HD3 . 20081 1 20 . 1 1 3 3 PRO HG2 H 1 2.10 0.004 . 1 . . . . 3 PRO HG2 . 20081 1 21 . 1 1 3 3 PRO HG3 H 1 2.10 0.004 . 1 . . . . 3 PRO HG3 . 20081 1 22 . 1 1 4 4 GLY H H 1 8.37 0.002 . 1 . . . . 4 GLY H . 20081 1 23 . 1 1 4 4 GLY HA2 H 1 3.98 0.006 . 1 . . . . 4 GLY HA . 20081 1 24 . 1 1 4 4 GLY HA3 H 1 3.98 0.006 . 1 . . . . 4 GLY HA . 20081 1 25 . 1 1 5 5 PHE H H 1 8.06 0.003 . 1 . . . . 5 PHE H . 20081 1 26 . 1 1 5 5 PHE HA H 1 4.65 0.004 . 1 . . . . 5 PHE HA . 20081 1 27 . 1 1 5 5 PHE HB2 H 1 3.08 0.003 . 1 . . . . 5 PHE HB2 . 20081 1 28 . 1 1 5 5 PHE HB3 H 1 3.08 0.003 . 1 . . . . 5 PHE HB3 . 20081 1 29 . 1 1 5 5 PHE HD2 H 1 7.22 0.005 . 3 . . . . 5 PHE HD2 . 20081 1 30 . 1 1 5 5 PHE HE2 H 1 7.31 0.003 . 3 . . . . 5 PHE HE2 . 20081 1 31 . 1 1 5 5 PHE HZ H 1 7.28 0.004 . 1 . . . . 5 PHE HZ . 20081 1 32 . 1 1 6 6 SER H H 1 8.16 0.003 . 1 . . . . 6 SER H . 20081 1 33 . 1 1 6 6 SER HA H 1 4.73 0.005 . 1 . . . . 6 SER HA . 20081 1 34 . 1 1 6 6 SER HB2 H 1 3.83 0.003 . 1 . . . . 6 SER HB2 . 20081 1 35 . 1 1 6 6 SER HB3 H 1 3.83 0.003 . 1 . . . . 6 SER HB3 . 20081 1 36 . 1 1 7 7 PRO HA H 1 4.40 0.003 . 1 . . . . 7 PRO HA . 20081 1 37 . 1 1 7 7 PRO HB2 H 1 2.16 0.003 . 2 . . . . 7 PRO HB2 . 20081 1 38 . 1 1 7 7 PRO HB3 H 1 1.67 0.003 . 2 . . . . 7 PRO HB3 . 20081 1 39 . 1 1 7 7 PRO HD2 H 1 3.60 0.005 . 1 . . . . 7 PRO HD2 . 20081 1 40 . 1 1 7 7 PRO HD3 H 1 3.60 0.005 . 1 . . . . 7 PRO HD3 . 20081 1 41 . 1 1 7 7 PRO HG2 H 1 1.87 0.003 . 1 . . . . 7 PRO HG2 . 20081 1 42 . 1 1 7 7 PRO HG3 H 1 1.87 0.003 . 1 . . . . 7 PRO HG3 . 20081 1 43 . 1 1 8 8 PHE H H 1 7.96 0.004 . 1 . . . . 8 PHE H . 20081 1 44 . 1 1 8 8 PHE HA H 1 4.69 0.004 . 1 . . . . 8 PHE HA . 20081 1 45 . 1 1 8 8 PHE HB2 H 1 3.27 0.006 . 2 . . . . 8 PHE HB2 . 20081 1 46 . 1 1 8 8 PHE HB3 H 1 3.00 0.003 . 2 . . . . 8 PHE HB3 . 20081 1 47 . 1 1 8 8 PHE HD2 H 1 7.27 0.005 . 3 . . . . 8 PHE HD2 . 20081 1 48 . 1 1 8 8 PHE HE2 H 1 7.35 0.003 . 3 . . . . 8 PHE HE2 . 20081 1 49 . 1 1 8 8 PHE HZ H 1 7.30 0.002 . 1 . . . . 8 PHE HZ . 20081 1 50 . 1 1 9 9 ARG H H 1 7.76 0.003 . 1 . . . . 9 ARG H . 20081 1 51 . 1 1 9 9 ARG HA H 1 4.26 0.003 . 1 . . . . 9 ARG HA . 20081 1 52 . 1 1 9 9 ARG HB2 H 1 1.91 0.006 . 2 . . . . 9 ARG HB2 . 20081 1 53 . 1 1 9 9 ARG HB3 H 1 1.78 0.006 . 2 . . . . 9 ARG HB3 . 20081 1 54 . 1 1 9 9 ARG HD2 H 1 3.23 0.004 . 1 . . . . 9 ARG HD2 . 20081 1 55 . 1 1 9 9 ARG HD3 H 1 3.23 0.004 . 1 . . . . 9 ARG HD3 . 20081 1 56 . 1 1 9 9 ARG HG2 H 1 1.62 0.004 . 1 . . . . 9 ARG HG2 . 20081 1 57 . 1 1 9 9 ARG HG3 H 1 1.62 0.004 . 1 . . . . 9 ARG HG3 . 20081 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 20081 _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 100 _Conformer_stat_list.Conformer_submitted_total_num 13 _Conformer_stat_list.Conformer_selection_criteria 'structures with the lowest energy and the least restraint violations' _Conformer_stat_list.Representative_conformer 12 _Conformer_stat_list.Rep_conformer_selection_criteria 'closest to the average' _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 20081 _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 'simulated annealing' . . . 20081 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 . 20081 1 stop_ save_