data_16423 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16423 _Entry.Title ; Solution structure of a neurotrophic ligand bound to FKB12 and its effects on protein dynamics ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-07-23 _Entry.Accession_date 2009-07-23 _Entry.Last_release_date 2010-03-08 _Entry.Original_release_date 2010-03-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Christian Sich . . . 16423 2 Sabina Improta . . . 16423 3 David Cowley . John . 16423 4 Chantal Guenet . . . 16423 5 Jean-Pierre Merly . . . 16423 6 Michael Teufel . . . 16423 7 Vladimir Saudek . . . 16423 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID binding_constants 1 16423 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'binding constants' 1 16423 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2010-03-08 2009-07-23 original author . 16423 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16423 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10951192 _Citation.Full_citation . _Citation.Title 'Solution structure of a neurotrophic ligand bound to FKBP12 and its effects on protein dynamics' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 267 _Citation.Journal_issue 1 _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 5342 _Citation.Page_last 5354 _Citation.Year 2000 _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 Christian Sich . . . 16423 1 2 Sabina Improta . . . 16423 1 3 David Cowley . J. . 16423 1 4 Chantal Guenet . . . 16423 1 5 Jean-Pierre Merly . . . 16423 1 6 Michael Teufel . . . 16423 1 7 Vladimir Saudek . . . 16423 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16423 _Assembly.ID 1 _Assembly.Name 'protein:ligand complex' _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 . _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 FKBP12 1 $FKBP12 A . yes native no no . . . 16423 1 2 'ligand 1' 2 $entity_SB3 B . yes native no no . . . 16423 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_FKBP12 _Entity.Sf_category entity _Entity.Sf_framecode FKBP12 _Entity.Entry_ID 16423 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name FKBP12 _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 ; GVQVQTISPGDGRTFPKRGQ TCVVHYTGMLEDGKKFDSSR DRNKPFKFMLGLQEVIRGWE GVAQMSVGQRAKLTISPDYA YGATGHPGIIPHTLVFDVEL LKLE ; _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 104 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12286.19 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . . PDB 1fkg . . . . . . . . . . . . . . . . 16423 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 16423 1 2 . VAL . 16423 1 3 . GLN . 16423 1 4 . VAL . 16423 1 5 . GLN . 16423 1 6 . THR . 16423 1 7 . ILE . 16423 1 8 . SER . 16423 1 9 . PRO . 16423 1 10 . GLY . 16423 1 11 . ASP . 16423 1 12 . GLY . 16423 1 13 . ARG . 16423 1 14 . THR . 16423 1 15 . PHE . 16423 1 16 . PRO . 16423 1 17 . LYS . 16423 1 18 . ARG . 16423 1 19 . GLY . 16423 1 20 . GLN . 16423 1 21 . THR . 16423 1 22 . CYS . 16423 1 23 . VAL . 16423 1 24 . VAL . 16423 1 25 . HIS . 16423 1 26 . TYR . 16423 1 27 . THR . 16423 1 28 . GLY . 16423 1 29 . MET . 16423 1 30 . LEU . 16423 1 31 . GLU . 16423 1 32 . ASP . 16423 1 33 . GLY . 16423 1 34 . LYS . 16423 1 35 . LYS . 16423 1 36 . PHE . 16423 1 37 . ASP . 16423 1 38 . SER . 16423 1 39 . SER . 16423 1 40 . ARG . 16423 1 41 . ASP . 16423 1 42 . ARG . 16423 1 43 . ASN . 16423 1 44 . LYS . 16423 1 45 . PRO . 16423 1 46 . PHE . 16423 1 47 . LYS . 16423 1 48 . PHE . 16423 1 49 . MET . 16423 1 50 . LEU . 16423 1 51 . GLY . 16423 1 52 . LEU . 16423 1 53 . GLN . 16423 1 54 . GLU . 16423 1 55 . VAL . 16423 1 56 . ILE . 16423 1 57 . ARG . 16423 1 58 . GLY . 16423 1 59 . TRP . 16423 1 60 . GLU . 16423 1 61 . GLY . 16423 1 62 . VAL . 16423 1 63 . ALA . 16423 1 64 . GLN . 16423 1 65 . MET . 16423 1 66 . SER . 16423 1 67 . VAL . 16423 1 68 . GLY . 16423 1 69 . GLN . 16423 1 70 . ARG . 16423 1 71 . ALA . 16423 1 72 . LYS . 16423 1 73 . LEU . 16423 1 74 . THR . 16423 1 75 . ILE . 16423 1 76 . SER . 16423 1 77 . PRO . 16423 1 78 . ASP . 16423 1 79 . TYR . 16423 1 80 . ALA . 16423 1 81 . TYR . 16423 1 82 . GLY . 16423 1 83 . ALA . 16423 1 84 . THR . 16423 1 85 . GLY . 16423 1 86 . HIS . 16423 1 87 . PRO . 16423 1 88 . GLY . 16423 1 89 . ILE . 16423 1 90 . ILE . 16423 1 91 . PRO . 16423 1 92 . HIS . 16423 1 93 . THR . 16423 1 94 . LEU . 16423 1 95 . VAL . 16423 1 96 . PHE . 16423 1 97 . ASP . 16423 1 98 . VAL . 16423 1 99 . GLU . 16423 1 100 . LEU . 16423 1 101 . LEU . 16423 1 102 . LYS . 16423 1 103 . LEU . 16423 1 104 . GLU . 16423 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 . GLY 1 1 16423 1 . VAL 2 2 16423 1 . GLN 3 3 16423 1 . VAL 4 4 16423 1 . GLN 5 5 16423 1 . THR 6 6 16423 1 . ILE 7 7 16423 1 . SER 8 8 16423 1 . PRO 9 9 16423 1 . GLY 10 10 16423 1 . ASP 11 11 16423 1 . GLY 12 12 16423 1 . ARG 13 13 16423 1 . THR 14 14 16423 1 . PHE 15 15 16423 1 . PRO 16 16 16423 1 . LYS 17 17 16423 1 . ARG 18 18 16423 1 . GLY 19 19 16423 1 . GLN 20 20 16423 1 . THR 21 21 16423 1 . CYS 22 22 16423 1 . VAL 23 23 16423 1 . VAL 24 24 16423 1 . HIS 25 25 16423 1 . TYR 26 26 16423 1 . THR 27 27 16423 1 . GLY 28 28 16423 1 . MET 29 29 16423 1 . LEU 30 30 16423 1 . GLU 31 31 16423 1 . ASP 32 32 16423 1 . GLY 33 33 16423 1 . LYS 34 34 16423 1 . LYS 35 35 16423 1 . PHE 36 36 16423 1 . ASP 37 37 16423 1 . SER 38 38 16423 1 . SER 39 39 16423 1 . ARG 40 40 16423 1 . ASP 41 41 16423 1 . ARG 42 42 16423 1 . ASN 43 43 16423 1 . LYS 44 44 16423 1 . PRO 45 45 16423 1 . PHE 46 46 16423 1 . LYS 47 47 16423 1 . PHE 48 48 16423 1 . MET 49 49 16423 1 . LEU 50 50 16423 1 . GLY 51 51 16423 1 . LEU 52 52 16423 1 . GLN 53 53 16423 1 . GLU 54 54 16423 1 . VAL 55 55 16423 1 . ILE 56 56 16423 1 . ARG 57 57 16423 1 . GLY 58 58 16423 1 . TRP 59 59 16423 1 . GLU 60 60 16423 1 . GLY 61 61 16423 1 . VAL 62 62 16423 1 . ALA 63 63 16423 1 . GLN 64 64 16423 1 . MET 65 65 16423 1 . SER 66 66 16423 1 . VAL 67 67 16423 1 . GLY 68 68 16423 1 . GLN 69 69 16423 1 . ARG 70 70 16423 1 . ALA 71 71 16423 1 . LYS 72 72 16423 1 . LEU 73 73 16423 1 . THR 74 74 16423 1 . ILE 75 75 16423 1 . SER 76 76 16423 1 . PRO 77 77 16423 1 . ASP 78 78 16423 1 . TYR 79 79 16423 1 . ALA 80 80 16423 1 . TYR 81 81 16423 1 . GLY 82 82 16423 1 . ALA 83 83 16423 1 . THR 84 84 16423 1 . GLY 85 85 16423 1 . HIS 86 86 16423 1 . PRO 87 87 16423 1 . GLY 88 88 16423 1 . ILE 89 89 16423 1 . ILE 90 90 16423 1 . PRO 91 91 16423 1 . HIS 92 92 16423 1 . THR 93 93 16423 1 . LEU 94 94 16423 1 . VAL 95 95 16423 1 . PHE 96 96 16423 1 . ASP 97 97 16423 1 . VAL 98 98 16423 1 . GLU 99 99 16423 1 . LEU 100 100 16423 1 . LEU 101 101 16423 1 . LYS 102 102 16423 1 . LEU 103 103 16423 1 . GLU 104 104 16423 1 stop_ save_ save_entity_SB3 _Entity.Sf_category entity _Entity.Sf_framecode entity_SB3 _Entity.Entry_ID 16423 _Entity.ID 2 _Entity.BMRB_code SB3 _Entity.Name '1,3-DIPHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOXYPENTYL)-2-PIPERIDINE CARBOXYLATE' _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 SB3 _Entity.Nonpolymer_comp_label $chem_comp_SB3 _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 449.582 _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 '1,3-DIPHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOXYPENTYL)-2-PIPERIDINE CARBOXYLATE' BMRB 16423 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID '1,3-DIPHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOXYPENTYL)-2-PIPERIDINE CARBOXYLATE' BMRB 16423 2 SB3 'Three letter code' 16423 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 SB3 $chem_comp_SB3 16423 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 SB3 C1 16423 2 2 1 SB3 C10 16423 2 3 1 SB3 C11 16423 2 4 1 SB3 C12 16423 2 5 1 SB3 C13 16423 2 6 1 SB3 C14 16423 2 7 1 SB3 C15 16423 2 8 1 SB3 C16 16423 2 9 1 SB3 C17 16423 2 10 1 SB3 C18 16423 2 11 1 SB3 C19 16423 2 12 1 SB3 C2 16423 2 13 1 SB3 C20 16423 2 14 1 SB3 C21 16423 2 15 1 SB3 C22 16423 2 16 1 SB3 C23 16423 2 17 1 SB3 C24 16423 2 18 1 SB3 C25 16423 2 19 1 SB3 C26 16423 2 20 1 SB3 C27 16423 2 21 1 SB3 C28 16423 2 22 1 SB3 C29 16423 2 23 1 SB3 C3 16423 2 24 1 SB3 C4 16423 2 25 1 SB3 C5 16423 2 26 1 SB3 C6 16423 2 27 1 SB3 C8 16423 2 28 1 SB3 C9 16423 2 29 1 SB3 H111 16423 2 30 1 SB3 H112 16423 2 31 1 SB3 H121 16423 2 32 1 SB3 H122 16423 2 33 1 SB3 H123 16423 2 34 1 SB3 H131 16423 2 35 1 SB3 H132 16423 2 36 1 SB3 H133 16423 2 37 1 SB3 H141 16423 2 38 1 SB3 H142 16423 2 39 1 SB3 H143 16423 2 40 1 SB3 H15 16423 2 41 1 SB3 H161 16423 2 42 1 SB3 H162 16423 2 43 1 SB3 H171 16423 2 44 1 SB3 H172 16423 2 45 1 SB3 H19 16423 2 46 1 SB3 H2 16423 2 47 1 SB3 H20 16423 2 48 1 SB3 H21 16423 2 49 1 SB3 H22 16423 2 50 1 SB3 H23 16423 2 51 1 SB3 H25 16423 2 52 1 SB3 H26 16423 2 53 1 SB3 H27 16423 2 54 1 SB3 H28 16423 2 55 1 SB3 H29 16423 2 56 1 SB3 H31 16423 2 57 1 SB3 H32 16423 2 58 1 SB3 H41 16423 2 59 1 SB3 H42 16423 2 60 1 SB3 H51 16423 2 61 1 SB3 H52 16423 2 62 1 SB3 H61 16423 2 63 1 SB3 H62 16423 2 64 1 SB3 N7 16423 2 65 1 SB3 O1 16423 2 66 1 SB3 O2 16423 2 67 1 SB3 O3 16423 2 68 1 SB3 O4 16423 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 16423 _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 $FKBP12 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 16423 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 16423 _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 $FKBP12 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . na . . . . . . 16423 1 2 2 $entity_SB3 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16423 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SB3 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SB3 _Chem_comp.Entry_ID 16423 _Chem_comp.ID SB3 _Chem_comp.Provenance PDB _Chem_comp.Name '1,3-DIPHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOXYPENTYL)-2-PIPERIDINE CARBOXYLATE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code SB3 _Chem_comp.PDB_code SB3 _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 SB3 _Chem_comp.Number_atoms_all 68 _Chem_comp.Number_atoms_nh 33 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C28H35NO4/c1-4-28(2,3)25(30)26(31)29-20-12-11-17-23(29)27(32)33-24(22-15-9-6-10-16-22)19-18-21-13-7-5-8-14-21/h5-10,13-16,23-24H,4,11-12,17-20H2,1-3H3/t23-,24+/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 'C28 H35 N O4' _Chem_comp.Formula_weight 449.582 _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 1FKG _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 CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc2ccccc2)c3ccccc3 SMILES 'OpenEye OEToolkits' 1.5.0 16423 SB3 CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(CCc2ccccc2)c3ccccc3 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16423 SB3 CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc2ccccc2)c3ccccc3 SMILES_CANONICAL CACTVS 3.341 16423 SB3 CCC(C)(C)C(=O)C(=O)N1CCCC[CH]1C(=O)O[CH](CCc2ccccc2)c3ccccc3 SMILES CACTVS 3.341 16423 SB3 InChI=1S/C28H35NO4/c1-4-28(2,3)25(30)26(31)29-20-12-11-17-23(29)27(32)33-24(22-15-9-6-10-16-22)19-18-21-13-7-5-8-14-21/h5-10,13-16,23-24H,4,11-12,17-20H2,1-3H3/t23-,24+/m0/s1 InChI InChI 1.03 16423 SB3 O=C(C(=O)C(C)(C)CC)N3C(C(=O)OC(c1ccccc1)CCc2ccccc2)CCCC3 SMILES ACDLabs 10.04 16423 SB3 WQTIHJORCCUQBO-BJKOFHAPSA-N InChIKey InChI 1.03 16423 SB3 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 '1,3-diphenylpropyl (2S)-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16423 SB3 '(1R)-1,3-diphenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate' 'SYSTEMATIC NAME' ACDLabs 10.04 16423 SB3 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 . . N 0 . . . 1 no no . . . . -24.969 . 27.348 . 4.271 . -0.903 0.247 -0.023 1 . 16423 SB3 C2 C2 C2 C2 . C . . S 0 . . . 1 no no . . . . -25.748 . 26.054 . 3.961 . -2.081 -0.446 0.609 2 . 16423 SB3 C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . -25.387 . 25.423 . 2.620 . -3.341 0.392 0.401 3 . 16423 SB3 C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -25.789 . 26.216 . 1.383 . -4.507 -0.245 1.160 4 . 16423 SB3 C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . -27.297 . 26.370 . 1.388 . -4.188 -0.278 2.656 5 . 16423 SB3 C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -27.657 . 26.983 . 2.743 . -2.936 -1.130 2.888 6 . 16423 SB3 N7 N7 N7 N7 . N . . N 0 . . . 1 no no . . . . -27.202 . 26.128 . 3.884 . -1.847 -0.609 2.050 7 . 16423 SB3 O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . -25.677 . 28.336 . 4.779 . -0.471 1.267 0.459 8 . 16423 SB3 O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -23.806 . 27.477 . 3.993 . -0.332 -0.268 -1.123 9 . 16423 SB3 C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . -27.948 . 25.896 . 4.987 . -0.658 -0.282 2.594 10 . 16423 SB3 O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . -27.389 . 25.426 . 5.980 . 0.345 -0.298 1.912 11 . 16423 SB3 C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . -29.478 . 26.097 . 5.056 . -0.576 0.100 4.033 12 . 16423 SB3 O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . -30.203 . 25.286 . 4.468 . -1.587 0.233 4.680 13 . 16423 SB3 C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . -30.113 . 27.193 . 5.925 . 0.766 0.320 4.679 14 . 16423 SB3 C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . -29.618 . 28.564 . 5.501 . 0.570 0.701 6.147 15 . 16423 SB3 C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . -30.112 . 29.007 . 4.107 . 1.934 0.924 6.803 16 . 16423 SB3 C13 C13 C13 C13 . C . . N 0 . . . 1 no no . . . . -29.751 . 27.054 . 7.448 . 1.502 1.449 3.954 17 . 16423 SB3 C14 C14 C14 C14 . C . . N 0 . . . 1 no no . . . . -31.654 . 27.208 . 5.816 . 1.591 -0.964 4.590 18 . 16423 SB3 C15 C15 C15 C15 . C . . R 0 . . . 1 no no . . . . -25.134 . 29.656 . 4.960 . 0.803 0.400 -1.733 19 . 16423 SB3 C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . -24.594 . 29.724 . 6.392 . 0.803 0.133 -3.239 20 . 16423 SB3 C17 C17 C17 C17 . C . . N 0 . . . 1 no no . . . . -23.713 . 30.914 . 6.767 . -0.492 0.669 -3.852 21 . 16423 SB3 C18 C18 C18 C18 . C . . N 0 . . . 1 yes no . . . . -22.524 . 30.557 . 7.639 . -0.492 0.407 -5.336 22 . 16423 SB3 C19 C19 C19 C19 . C . . N 0 . . . 1 yes no . . . . -22.626 . 30.613 . 8.956 . -1.018 -0.772 -5.829 23 . 16423 SB3 C20 C20 C20 C20 . C . . N 0 . . . 1 yes no . . . . -21.702 . 30.069 . 9.721 . -1.018 -1.012 -7.190 24 . 16423 SB3 C21 C21 C21 C21 . C . . N 0 . . . 1 yes no . . . . -20.652 . 29.465 . 9.179 . -0.492 -0.074 -8.058 25 . 16423 SB3 C22 C22 C22 C22 . C . . N 0 . . . 1 yes no . . . . -20.531 . 29.419 . 7.866 . 0.032 1.105 -7.565 26 . 16423 SB3 C23 C23 C23 C23 . C . . N 0 . . . 1 yes no . . . . -21.466 . 29.972 . 7.102 . 0.028 1.348 -6.204 27 . 16423 SB3 C24 C24 C24 C24 . C . . N 0 . . . 1 yes no . . . . -26.281 . 30.654 . 4.678 . 2.080 -0.127 -1.129 28 . 16423 SB3 C25 C25 C25 C25 . C . . N 0 . . . 1 yes no . . . . -26.453 . 31.088 . 3.427 . 2.139 -1.427 -0.665 29 . 16423 SB3 C26 C26 C26 C26 . C . . N 0 . . . 1 yes no . . . . -27.379 . 31.984 . 3.136 . 3.310 -1.911 -0.112 30 . 16423 SB3 C27 C27 C27 C27 . C . . N 0 . . . 1 yes no . . . . -28.156 . 32.459 . 4.098 . 4.421 -1.094 -0.023 31 . 16423 SB3 C28 C28 C28 C28 . C . . N 0 . . . 1 yes no . . . . -28.005 . 32.038 . 5.348 . 4.362 0.206 -0.488 32 . 16423 SB3 C29 C29 C29 C29 . C . . N 0 . . . 1 yes no . . . . -27.075 . 31.138 . 5.643 . 3.193 0.688 -1.045 33 . 16423 SB3 H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -25.434 . 25.469 . 4.857 . -2.216 -1.426 0.153 34 . 16423 SB3 H31 H31 H31 1H3 . H . . N 0 . . . 1 no no . . . . -24.295 . 25.198 . 2.588 . -3.579 0.437 -0.660 35 . 16423 SB3 H32 H32 H32 2H3 . H . . N 0 . . . 1 no no . . . . -25.805 . 24.391 . 2.561 . -3.170 1.400 0.779 36 . 16423 SB3 H41 H41 H41 1H4 . H . . N 0 . . . 1 no no . . . . -25.257 . 27.193 . 1.307 . -4.662 -1.262 0.799 37 . 16423 SB3 H42 H42 H42 2H4 . H . . N 0 . . . 1 no no . . . . -25.406 . 25.762 . 0.438 . -5.412 0.339 0.994 38 . 16423 SB3 H51 H51 H51 1H5 . H . . N 0 . . . 1 no no . . . . -27.686 . 26.951 . 0.520 . -5.028 -0.712 3.198 39 . 16423 SB3 H52 H52 H52 2H5 . H . . N 0 . . . 1 no no . . . . -27.840 . 25.421 . 1.171 . -4.009 0.735 3.012 40 . 16423 SB3 H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . -27.263 . 28.022 . 2.834 . -3.142 -2.165 2.617 41 . 16423 SB3 H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . -28.748 . 27.201 . 2.811 . -2.646 -1.076 3.938 42 . 16423 SB3 H111 H111 H111 1H11 . H . . N 0 . . . 0 no no . . . . -29.877 . 29.328 . 6.269 . 0.046 -0.103 6.664 43 . 16423 SB3 H112 H112 H112 2H11 . H . . N 0 . . . 0 no no . . . . -28.505 . 28.612 . 5.555 . -0.017 1.616 6.210 44 . 16423 SB3 H121 H121 H121 1H12 . H . . N 0 . . . 0 no no . . . . -29.748 . 30.014 . 3.795 . 1.794 1.195 7.850 45 . 16423 SB3 H122 H122 H122 2H12 . H . . N 0 . . . 0 no no . . . . -29.852 . 28.242 . 3.338 . 2.522 0.009 6.741 46 . 16423 SB3 H123 H123 H123 3H12 . H . . N 0 . . . 0 no no . . . . -31.224 . 28.958 . 4.052 . 2.458 1.729 6.287 47 . 16423 SB3 H131 H131 H131 1H13 . H . . N 0 . . . 0 no no . . . . -30.211 . 27.849 . 8.078 . 0.914 2.365 4.016 48 . 16423 SB3 H132 H132 H132 2H13 . H . . N 0 . . . 0 no no . . . . -30.015 . 26.040 . 7.829 . 2.473 1.609 4.421 49 . 16423 SB3 H133 H133 H133 3H13 . H . . N 0 . . . 0 no no . . . . -28.646 . 27.020 . 7.593 . 1.642 1.179 2.907 50 . 16423 SB3 H141 H141 H141 1H14 . H . . N 0 . . . 0 no no . . . . -32.114 . 28.003 . 6.446 . 1.068 -1.768 5.107 51 . 16423 SB3 H142 H142 H142 2H14 . H . . N 0 . . . 0 no no . . . . -31.981 . 27.295 . 4.753 . 1.732 -1.235 3.544 52 . 16423 SB3 H143 H143 H143 3H14 . H . . N 0 . . . 0 no no . . . . -32.084 . 26.206 . 6.052 . 2.563 -0.805 5.058 53 . 16423 SB3 H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . -25.390 . 29.941 . 3.913 . 0.733 1.473 -1.553 54 . 16423 SB3 H161 H161 H161 1H16 . H . . N 0 . . . 0 no no . . . . -25.446 . 29.658 . 7.108 . 1.656 0.635 -3.697 55 . 16423 SB3 H162 H162 H162 2H16 . H . . N 0 . . . 0 no no . . . . -24.050 . 28.778 . 6.623 . 0.874 -0.938 -3.419 56 . 16423 SB3 H171 H171 H171 1H17 . H . . N 0 . . . 0 no no . . . . -23.377 . 31.454 . 5.851 . -1.344 0.167 -3.394 57 . 16423 SB3 H172 H172 H172 2H17 . H . . N 0 . . . 0 no no . . . . -24.322 . 31.714 . 7.247 . -0.562 1.742 -3.672 58 . 16423 SB3 H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . -23.489 . 31.118 . 9.420 . -1.428 -1.505 -5.151 59 . 16423 SB3 H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . -21.807 . 30.119 . 10.817 . -1.428 -1.934 -7.576 60 . 16423 SB3 H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . -19.881 . 29.002 . 9.818 . -0.492 -0.262 -9.122 61 . 16423 SB3 H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . -19.656 . 28.923 . 7.411 . 0.443 1.839 -8.243 62 . 16423 SB3 H23 H23 H23 H23 . H . . N 0 . . . 1 no no . . . . -21.362 . 29.945 . 6.004 . 0.438 2.269 -5.818 63 . 16423 SB3 H25 H25 H25 H25 . H . . N 0 . . . 1 no no . . . . -25.815 . 30.697 . 2.615 . 1.271 -2.066 -0.735 64 . 16423 SB3 H26 H26 H26 H26 . H . . N 0 . . . 1 no no . . . . -27.502 . 32.333 . 2.097 . 3.356 -2.927 0.250 65 . 16423 SB3 H27 H27 H27 H27 . H . . N 0 . . . 1 no no . . . . -28.930 . 33.206 . 3.857 . 5.336 -1.472 0.409 66 . 16423 SB3 H28 H28 H28 H28 . H . . N 0 . . . 1 no no . . . . -28.654 . 32.437 . 6.144 . 5.230 0.844 -0.418 67 . 16423 SB3 H29 H29 H29 H29 . H . . N 0 . . . 1 no no . . . . -26.962 . 30.794 . 6.684 . 3.146 1.704 -1.408 68 . 16423 SB3 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 . 16423 SB3 2 . DOUB C1 O1 no N 2 . 16423 SB3 3 . SING C1 O2 no N 3 . 16423 SB3 4 . SING C2 C3 no N 4 . 16423 SB3 5 . SING C2 N7 no N 5 . 16423 SB3 6 . SING C2 H2 no N 6 . 16423 SB3 7 . SING C3 C4 no N 7 . 16423 SB3 8 . SING C3 H31 no N 8 . 16423 SB3 9 . SING C3 H32 no N 9 . 16423 SB3 10 . SING C4 C5 no N 10 . 16423 SB3 11 . SING C4 H41 no N 11 . 16423 SB3 12 . SING C4 H42 no N 12 . 16423 SB3 13 . SING C5 C6 no N 13 . 16423 SB3 14 . SING C5 H51 no N 14 . 16423 SB3 15 . SING C5 H52 no N 15 . 16423 SB3 16 . SING C6 N7 no N 16 . 16423 SB3 17 . SING C6 H61 no N 17 . 16423 SB3 18 . SING C6 H62 no N 18 . 16423 SB3 19 . SING N7 C8 no N 19 . 16423 SB3 20 . SING O2 C15 no N 20 . 16423 SB3 21 . DOUB C8 O3 no N 21 . 16423 SB3 22 . SING C8 C9 no N 22 . 16423 SB3 23 . DOUB C9 O4 no N 23 . 16423 SB3 24 . SING C9 C10 no N 24 . 16423 SB3 25 . SING C10 C11 no N 25 . 16423 SB3 26 . SING C10 C13 no N 26 . 16423 SB3 27 . SING C10 C14 no N 27 . 16423 SB3 28 . SING C11 C12 no N 28 . 16423 SB3 29 . SING C11 H111 no N 29 . 16423 SB3 30 . SING C11 H112 no N 30 . 16423 SB3 31 . SING C12 H121 no N 31 . 16423 SB3 32 . SING C12 H122 no N 32 . 16423 SB3 33 . SING C12 H123 no N 33 . 16423 SB3 34 . SING C13 H131 no N 34 . 16423 SB3 35 . SING C13 H132 no N 35 . 16423 SB3 36 . SING C13 H133 no N 36 . 16423 SB3 37 . SING C14 H141 no N 37 . 16423 SB3 38 . SING C14 H142 no N 38 . 16423 SB3 39 . SING C14 H143 no N 39 . 16423 SB3 40 . SING C15 C16 no N 40 . 16423 SB3 41 . SING C15 C24 no N 41 . 16423 SB3 42 . SING C15 H15 no N 42 . 16423 SB3 43 . SING C16 C17 no N 43 . 16423 SB3 44 . SING C16 H161 no N 44 . 16423 SB3 45 . SING C16 H162 no N 45 . 16423 SB3 46 . SING C17 C18 no N 46 . 16423 SB3 47 . SING C17 H171 no N 47 . 16423 SB3 48 . SING C17 H172 no N 48 . 16423 SB3 49 . DOUB C18 C19 yes N 49 . 16423 SB3 50 . SING C18 C23 yes N 50 . 16423 SB3 51 . SING C19 C20 yes N 51 . 16423 SB3 52 . SING C19 H19 no N 52 . 16423 SB3 53 . DOUB C20 C21 yes N 53 . 16423 SB3 54 . SING C20 H20 no N 54 . 16423 SB3 55 . SING C21 C22 yes N 55 . 16423 SB3 56 . SING C21 H21 no N 56 . 16423 SB3 57 . DOUB C22 C23 yes N 57 . 16423 SB3 58 . SING C22 H22 no N 58 . 16423 SB3 59 . SING C23 H23 no N 59 . 16423 SB3 60 . DOUB C24 C25 yes N 60 . 16423 SB3 61 . SING C24 C29 yes N 61 . 16423 SB3 62 . SING C25 C26 yes N 62 . 16423 SB3 63 . SING C25 H25 no N 63 . 16423 SB3 64 . DOUB C26 C27 yes N 64 . 16423 SB3 65 . SING C26 H26 no N 65 . 16423 SB3 66 . SING C27 C28 yes N 66 . 16423 SB3 67 . SING C27 H27 no N 67 . 16423 SB3 68 . DOUB C28 C29 yes N 68 . 16423 SB3 69 . SING C28 H28 no N 69 . 16423 SB3 70 . SING C29 H29 no N 70 . 16423 SB3 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16423 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 FKBP12 [U-15N] . . 1 $FKBP12 . . 0.5 . . mM . . . . 16423 1 2 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 16423 1 3 'sodium phosphate' 'natural abundance' . . . . . . 100 . . mM . . . . 16423 1 4 '1,3-diphenyl-1-propyl-1-(3,3-dimethyl-1,2-dioxypentyl)-2-peperidine carboxylate' 'natural abundance' . . 2 $entity_SB3 . . 0.5 . . mM . . . . 16423 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16423 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16423 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16423 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 FKBP12 '[U-13C; U-15N]' . . 1 $FKBP12 . . 2 . . mM . . . . 16423 2 2 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 16423 2 3 'sodium phosphate' 'natural abundance' . . . . . . 100 . . mM . . . . 16423 2 4 '1,3-diphenyl-1-propyl-1-(3,3-dimethyl-1,2-dioxypentyl)-2-peperidine carboxylate' 'natural abundance' . . 2 $entity_SB3 . . 2 . . mM . . . . 16423 2 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16423 2 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16423 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 16423 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 FKBP12 [U-15N] . . 1 $FKBP12 . . 0.5 . . mM . . . . 16423 3 2 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 16423 3 3 'sodium phosphate' 'natural abundance' . . . . . . 100 . . mM . . . . 16423 3 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16423 3 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16423 3 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 16423 _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 6.5 . pH 16423 1 pressure 1 . atm 16423 1 temperature 300 . K 16423 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 16423 _Software.ID 1 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16423 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16423 1 stop_ save_ save_AURELIA _Software.Sf_category software _Software.Sf_framecode AURELIA _Software.Entry_ID 16423 _Software.ID 2 _Software.Name AURELIA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Neidig, Geyer, Gorler, Antz, Saffrich, Beneicke, Kalbitzer' . . 16423 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16423 2 stop_ save_ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 16423 _Software.ID 3 _Software.Name FELIX _Software.Version 97.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 16423 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16423 3 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 16423 _Software.ID 4 _Software.Name X-PLOR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Brunger . . 16423 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16423 4 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 16423 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16423 _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 DMX . 600 . . . 16423 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 16423 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16423 1 2 '3D 1H-15N TOCSY-HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16423 1 3 '3D 1H-15N NOESY-HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16423 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16423 1 5 '3D H(CC)(CO)NH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16423 1 6 '3D (H)CC(CO)NH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16423 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16423 1 8 '3D 1H-13C NOESY-HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16423 1 9 '2D 1H-15N HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16423 1 10 '3D 1H-15N TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16423 1 11 '3D 1H-15N NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16423 1 stop_ save_ save_binding_data _Binding_value_list.Sf_category binding_data _Binding_value_list.Sf_framecode binding_data _Binding_value_list.Entry_ID 16423 _Binding_value_list.ID 1 _Binding_value_list.Sample_condition_list_ID 1 _Binding_value_list.Sample_condition_list_label $sample_conditions_1 _Binding_value_list.Details . _Binding_value_list.Text_data_format . _Binding_value_list.Text_data . loop_ _Binding_experiment.Experiment_ID _Binding_experiment.Experiment_name _Binding_experiment.Sample_ID _Binding_experiment.Sample_label _Binding_experiment.Sample_state _Binding_experiment.Entry_ID _Binding_experiment.Binding_value_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 16423 1 2 '3D 1H-15N TOCSY-HSQC' 1 $sample_1 isotropic 16423 1 3 '3D 1H-15N NOESY-HSQC' 1 $sample_1 isotropic 16423 1 4 '2D 1H-15N HSQC' 2 $sample_2 isotropic 16423 1 5 '3D H(CC)(CO)NH-TOCSY' 2 $sample_2 isotropic 16423 1 6 '3D (H)CC(CO)NH-TOCSY' 2 $sample_2 isotropic 16423 1 7 '3D HCCH-TOCSY' 2 $sample_2 isotropic 16423 1 8 '3D 1H-13C NOESY-HSQC' 2 $sample_2 isotropic 16423 1 9 '2D 1H-15N HSQC' 3 $sample_3 isotropic 16423 1 10 '3D 1H-15N TOCSY' 3 $sample_3 isotropic 16423 1 11 '3D 1H-15N NOESY' 3 $sample_3 isotropic 16423 1 stop_ loop_ _Binding_software.Software_ID _Binding_software.Software_label _Binding_software.Method_ID _Binding_software.Method_label _Binding_software.Entry_ID _Binding_software.Binding_value_list_ID 1 $xwinnmr . . 16423 1 2 $AURELIA . . 16423 1 3 $Felix . . 16423 1 stop_ loop_ _Binding_result.ID _Binding_result.Experiment_ID _Binding_result.Assembly_ID _Binding_result.Atm_obs_assembly_atom_ID _Binding_result.Atm_obs_entity_assembly_ID _Binding_result.Atm_obs_entity_ID _Binding_result.Atm_obs_comp_index_ID _Binding_result.Atm_obs_seq_ID _Binding_result.Atm_obs_comp_ID _Binding_result.Atm_obs_atom_ID _Binding_result.Atm_obs_atom_type _Binding_result.Atm_obs_atom_isotope_number _Binding_result.Resonance_ID _Binding_result.Atm_obs_auth_entity_assembly_ID _Binding_result.Atm_obs_auth_seq_ID _Binding_result.Atm_obs_auth_comp_ID _Binding_result.Atm_obs_auth_atom_ID _Binding_result.Expt_observed_param _Binding_result.Val_type _Binding_result.Val _Binding_result.Val_err _Binding_result.Val_units _Binding_result.Entry_ID _Binding_result.Binding_value_list_ID 1 1 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 1 . uM 16423 1 2 4 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 1 . uM 16423 1 3 9 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 1 . uM 16423 1 stop_ loop_ _Binding_partners.Binding_result_ID _Binding_partners.Assembly_ID _Binding_partners.Entity_assembly_ID _Binding_partners.Entity_assembly_name _Binding_partners.Entity_ID _Binding_partners.Entity_label _Binding_partners.Entry_ID _Binding_partners.Binding_value_list_ID 1 1 1 FKBP12 1 $FKBP12 16423 1 1 1 2 'ligand 1' 2 $entity_SB3 16423 1 2 1 1 FKBP12 1 $FKBP12 16423 1 2 1 2 'ligand 1' 2 $entity_SB3 16423 1 3 1 1 FKBP12 1 $FKBP12 16423 1 3 1 2 'ligand 1' 2 $entity_SB3 16423 1 stop_ save_