data_17093 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17093 _Entry.Title ; Structure and dynamics of a molten globular enzyme ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-08-02 _Entry.Accession_date 2010-08-02 _Entry.Last_release_date 2010-11-10 _Entry.Original_release_date 2010-11-10 _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 Konstantin Pervushin . . . 17093 2 Katherina Vamvaca . . . 17093 3 Beat Vogeli . . . 17093 4 Donald Hilvert . . . 17093 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID chemical_rates 1 17093 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'binding constants' 2 17093 'kinetic rates' 4 17093 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 . . 2010-11-10 2010-08-02 original author . 17093 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 7093 'mMjCM in complex with a TSA' 17093 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17093 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17994104 _Citation.Full_citation . _Citation.Title 'Structure and dynamics of a molten globular enzyme' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 14 _Citation.Journal_issue 12 _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 1202 _Citation.Page_last 1206 _Citation.Year 2007 _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 Konstantin Pervushin . . . 17093 1 2 Katherina Vamvaca . . . 17093 1 3 Beat Vogeli . . . 17093 1 4 Donald Hilvert . . . 17093 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17093 _Assembly.ID 1 _Assembly.Name 'mMjCM-TSA complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 mMjCM 1 $mMjCM A . yes native no no . . . 17093 1 2 TSA 2 $entity_TSA A . yes native no no . . . 17093 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes BMRB 7093 . . 'solution NMR' . . . 17093 1 yes PDB 2GTV . . 'solution NMR' . . . 17093 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_mMjCM _Entity.Sf_category entity _Entity.Sf_framecode mMjCM _Entity.Entry_ID 17093 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name mMjCM _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 ; MIEKLAEIRKKIDEIDNKIL KARWPWAEKLIAERNSLAKD VAEIKNQLGIPINDPEREKY IYDRIRKLCKEHNVDENIGI KIFQRLIEHNKALQKQYLEE TLEH ; _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 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 'monomeric chorismate mutase from Methanococcus jannaschii' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 1 no PDB 2GTV . "Nmr Structure Of Monomeric Chorismate Mutase From Methanococcus Jannaschii" . . . . . 100.00 104 100.00 100.00 1.96e-65 . . . . 17093 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 . MET . 17093 1 2 . ILE . 17093 1 3 . GLU . 17093 1 4 . LYS . 17093 1 5 . LEU . 17093 1 6 . ALA . 17093 1 7 . GLU . 17093 1 8 . ILE . 17093 1 9 . ARG . 17093 1 10 . LYS . 17093 1 11 . LYS . 17093 1 12 . ILE . 17093 1 13 . ASP . 17093 1 14 . GLU . 17093 1 15 . ILE . 17093 1 16 . ASP . 17093 1 17 . ASN . 17093 1 18 . LYS . 17093 1 19 . ILE . 17093 1 20 . LEU . 17093 1 21 . LYS . 17093 1 22 . ALA . 17093 1 23 . ARG . 17093 1 24 . TRP . 17093 1 25 . PRO . 17093 1 26 . TRP . 17093 1 27 . ALA . 17093 1 28 . GLU . 17093 1 29 . LYS . 17093 1 30 . LEU . 17093 1 31 . ILE . 17093 1 32 . ALA . 17093 1 33 . GLU . 17093 1 34 . ARG . 17093 1 35 . ASN . 17093 1 36 . SER . 17093 1 37 . LEU . 17093 1 38 . ALA . 17093 1 39 . LYS . 17093 1 40 . ASP . 17093 1 41 . VAL . 17093 1 42 . ALA . 17093 1 43 . GLU . 17093 1 44 . ILE . 17093 1 45 . LYS . 17093 1 46 . ASN . 17093 1 47 . GLN . 17093 1 48 . LEU . 17093 1 49 . GLY . 17093 1 50 . ILE . 17093 1 51 . PRO . 17093 1 52 . ILE . 17093 1 53 . ASN . 17093 1 54 . ASP . 17093 1 55 . PRO . 17093 1 56 . GLU . 17093 1 57 . ARG . 17093 1 58 . GLU . 17093 1 59 . LYS . 17093 1 60 . TYR . 17093 1 61 . ILE . 17093 1 62 . TYR . 17093 1 63 . ASP . 17093 1 64 . ARG . 17093 1 65 . ILE . 17093 1 66 . ARG . 17093 1 67 . LYS . 17093 1 68 . LEU . 17093 1 69 . CYS . 17093 1 70 . LYS . 17093 1 71 . GLU . 17093 1 72 . HIS . 17093 1 73 . ASN . 17093 1 74 . VAL . 17093 1 75 . ASP . 17093 1 76 . GLU . 17093 1 77 . ASN . 17093 1 78 . ILE . 17093 1 79 . GLY . 17093 1 80 . ILE . 17093 1 81 . LYS . 17093 1 82 . ILE . 17093 1 83 . PHE . 17093 1 84 . GLN . 17093 1 85 . ARG . 17093 1 86 . LEU . 17093 1 87 . ILE . 17093 1 88 . GLU . 17093 1 89 . HIS . 17093 1 90 . ASN . 17093 1 91 . LYS . 17093 1 92 . ALA . 17093 1 93 . LEU . 17093 1 94 . GLN . 17093 1 95 . LYS . 17093 1 96 . GLN . 17093 1 97 . TYR . 17093 1 98 . LEU . 17093 1 99 . GLU . 17093 1 100 . GLU . 17093 1 101 . THR . 17093 1 102 . LEU . 17093 1 103 . GLU . 17093 1 104 . HIS . 17093 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 . MET 1 1 17093 1 . ILE 2 2 17093 1 . GLU 3 3 17093 1 . LYS 4 4 17093 1 . LEU 5 5 17093 1 . ALA 6 6 17093 1 . GLU 7 7 17093 1 . ILE 8 8 17093 1 . ARG 9 9 17093 1 . LYS 10 10 17093 1 . LYS 11 11 17093 1 . ILE 12 12 17093 1 . ASP 13 13 17093 1 . GLU 14 14 17093 1 . ILE 15 15 17093 1 . ASP 16 16 17093 1 . ASN 17 17 17093 1 . LYS 18 18 17093 1 . ILE 19 19 17093 1 . LEU 20 20 17093 1 . LYS 21 21 17093 1 . ALA 22 22 17093 1 . ARG 23 23 17093 1 . TRP 24 24 17093 1 . PRO 25 25 17093 1 . TRP 26 26 17093 1 . ALA 27 27 17093 1 . GLU 28 28 17093 1 . LYS 29 29 17093 1 . LEU 30 30 17093 1 . ILE 31 31 17093 1 . ALA 32 32 17093 1 . GLU 33 33 17093 1 . ARG 34 34 17093 1 . ASN 35 35 17093 1 . SER 36 36 17093 1 . LEU 37 37 17093 1 . ALA 38 38 17093 1 . LYS 39 39 17093 1 . ASP 40 40 17093 1 . VAL 41 41 17093 1 . ALA 42 42 17093 1 . GLU 43 43 17093 1 . ILE 44 44 17093 1 . LYS 45 45 17093 1 . ASN 46 46 17093 1 . GLN 47 47 17093 1 . LEU 48 48 17093 1 . GLY 49 49 17093 1 . ILE 50 50 17093 1 . PRO 51 51 17093 1 . ILE 52 52 17093 1 . ASN 53 53 17093 1 . ASP 54 54 17093 1 . PRO 55 55 17093 1 . GLU 56 56 17093 1 . ARG 57 57 17093 1 . GLU 58 58 17093 1 . LYS 59 59 17093 1 . TYR 60 60 17093 1 . ILE 61 61 17093 1 . TYR 62 62 17093 1 . ASP 63 63 17093 1 . ARG 64 64 17093 1 . ILE 65 65 17093 1 . ARG 66 66 17093 1 . LYS 67 67 17093 1 . LEU 68 68 17093 1 . CYS 69 69 17093 1 . LYS 70 70 17093 1 . GLU 71 71 17093 1 . HIS 72 72 17093 1 . ASN 73 73 17093 1 . VAL 74 74 17093 1 . ASP 75 75 17093 1 . GLU 76 76 17093 1 . ASN 77 77 17093 1 . ILE 78 78 17093 1 . GLY 79 79 17093 1 . ILE 80 80 17093 1 . LYS 81 81 17093 1 . ILE 82 82 17093 1 . PHE 83 83 17093 1 . GLN 84 84 17093 1 . ARG 85 85 17093 1 . LEU 86 86 17093 1 . ILE 87 87 17093 1 . GLU 88 88 17093 1 . HIS 89 89 17093 1 . ASN 90 90 17093 1 . LYS 91 91 17093 1 . ALA 92 92 17093 1 . LEU 93 93 17093 1 . GLN 94 94 17093 1 . LYS 95 95 17093 1 . GLN 96 96 17093 1 . TYR 97 97 17093 1 . LEU 98 98 17093 1 . GLU 99 99 17093 1 . GLU 100 100 17093 1 . THR 101 101 17093 1 . LEU 102 102 17093 1 . GLU 103 103 17093 1 . HIS 104 104 17093 1 stop_ save_ save_entity_TSA _Entity.Sf_category entity _Entity.Sf_framecode entity_TSA _Entity.Entry_ID 17093 _Entity.ID 2 _Entity.BMRB_code TSA _Entity.Name '8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLIC ACID' _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 TSA _Entity.Nonpolymer_comp_label $chem_comp_TSA _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 228.199 _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 '8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLIC ACID' BMRB 17093 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID '8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLIC ACID' BMRB 17093 2 TSA 'Three letter code' 17093 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 TSA $chem_comp_TSA 17093 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 TSA C1 17093 2 2 1 TSA C10 17093 2 3 1 TSA C11 17093 2 4 1 TSA C2 17093 2 5 1 TSA C3 17093 2 6 1 TSA C4 17093 2 7 1 TSA C5 17093 2 8 1 TSA C6 17093 2 9 1 TSA C8 17093 2 10 1 TSA C9 17093 2 11 1 TSA H2 17093 2 12 1 TSA H3 17093 2 13 1 TSA H4 17093 2 14 1 TSA H5 17093 2 15 1 TSA H61 17093 2 16 1 TSA H62 17093 2 17 1 TSA H8 17093 2 18 1 TSA H91 17093 2 19 1 TSA H92 17093 2 20 1 TSA HO2 17093 2 21 1 TSA HO4 17093 2 22 1 TSA HO5 17093 2 23 1 TSA O1 17093 2 24 1 TSA O2 17093 2 25 1 TSA O3 17093 2 26 1 TSA O4 17093 2 27 1 TSA O5 17093 2 28 1 TSA O7 17093 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 17093 _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 $mMjCM . 2190 organism . 'Methanococcus jannaschii' 'Methanococcus jannaschii' . . Archaea . Methanococcus jannaschii . . . . . . . . . . . . . . . . . . . . . 17093 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 17093 _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 $mMjCM . 'purified from the natural source' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . na . . . . . . 17093 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TSA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TSA _Chem_comp.Entry_ID 17093 _Chem_comp.ID TSA _Chem_comp.Provenance PDB _Chem_comp.Name '8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code TSA _Chem_comp.PDB_code TSA _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 BAR _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code TSA _Chem_comp.Number_atoms_all 28 _Chem_comp.Number_atoms_nh 16 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)/t5-,6-,7+,10+/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H12 O6' _Chem_comp.Formula_weight 228.199 _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 1ECM _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1C2C(C=CC1(CC(O2)C(=O)O)C(=O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 17093 TSA C1[C@@H]2[C@@H](C=C[C@]1(C[C@H](O2)C(=O)O)C(=O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17093 TSA InChI=1S/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)/t5-,6-,7+,10+/m1/s1 InChI InChI 1.03 17093 TSA KRZHNRULRHECRF-JQCUSGDOSA-N InChIKey InChI 1.03 17093 TSA O[C@@H]1C=C[C@@]2(C[C@H]1O[C@@H](C2)C(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 17093 TSA O[CH]1C=C[C]2(C[CH]1O[CH](C2)C(O)=O)C(O)=O SMILES CACTVS 3.341 17093 TSA O=C(O)C1OC2C(O)C=CC(C(=O)O)(C1)C2 SMILES ACDLabs 10.04 17093 TSA 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 '(1R,3S,5S,8R)-8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 17093 TSA '(1S,3S,5R,6R)-6-hydroxy-4-oxabicyclo[3.3.1]non-7-ene-1,3-dicarboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17093 TSA 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 . . . . 27.499 . 17.712 . 49.922 . 0.083 0.140 -1.107 1 . 17093 TSA C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 27.291 . 18.473 . 51.273 . -0.327 -1.087 -0.332 2 . 17093 TSA C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 26.516 . 18.006 . 52.302 . 0.058 -1.311 0.882 3 . 17093 TSA C4 C4 C4 C4 . C . . R 0 . . . 1 no no . . . . 25.668 . 16.741 . 52.215 . 0.973 -0.423 1.669 4 . 17093 TSA O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 24.332 . 17.134 . 52.236 . 2.218 -1.094 1.867 5 . 17093 TSA C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 25.887 . 16.000 . 50.885 . 1.228 0.894 0.952 6 . 17093 TSA C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 26.161 . 16.967 . 49.675 . 1.421 0.645 -0.541 7 . 17093 TSA O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . 26.983 . 15.121 . 50.989 . 0.210 1.841 1.203 8 . 17093 TSA C8 C8 C8 C8 . C . . S 0 . . . 1 no no . . . . 28.366 . 15.517 . 50.926 . -1.036 1.359 0.718 9 . 17093 TSA C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 28.645 . 16.655 . 49.896 . -0.966 1.230 -0.808 10 . 17093 TSA C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . 27.907 . 18.692 . 48.796 . 0.189 -0.153 -2.581 11 . 17093 TSA O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 27.378 . 18.557 . 47.682 . 1.242 0.001 -3.153 12 . 17093 TSA O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 28.806 . 19.528 . 49.004 . -0.885 -0.588 -3.258 13 . 17093 TSA C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . 28.945 . 15.838 . 52.336 . -1.339 0.027 1.355 14 . 17093 TSA O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 29.998 . 16.499 . 52.405 . -0.975 -0.198 2.484 15 . 17093 TSA O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 28.322 . 15.475 . 53.352 . -2.015 -0.906 0.667 16 . 17093 TSA H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 27.740 . 19.447 . 51.528 . -0.971 -1.810 -0.811 17 . 17093 TSA H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 26.574 . 18.646 . 53.198 . -0.305 -2.206 1.364 18 . 17093 TSA H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 25.946 . 16.069 . 53.060 . 0.521 -0.218 2.639 19 . 17093 TSA HO5 HO5 HO5 HO5 . H . . N 0 . . . 1 no no . . . . 23.803 . 16.346 . 52.181 . 2.021 -1.916 2.338 20 . 17093 TSA H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 24.939 . 15.447 . 50.686 . 2.161 1.302 1.340 21 . 17093 TSA H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . 25.312 . 17.666 . 49.488 . 2.194 -0.107 -0.693 22 . 17093 TSA H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . 26.143 . 16.437 . 48.694 . 1.706 1.573 -1.037 23 . 17093 TSA H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 28.917 . 14.628 . 50.537 . -1.823 2.069 0.972 24 . 17093 TSA H91 H91 H91 1H9 . H . . N 0 . . . 1 no no . . . . 28.813 . 16.252 . 48.870 . -0.691 2.189 -1.248 25 . 17093 TSA H92 H92 H92 2H9 . H . . N 0 . . . 1 no no . . . . 29.643 . 17.123 . 50.057 . -1.931 0.905 -1.197 26 . 17093 TSA HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 29.056 . 20.129 . 48.312 . -0.816 -0.777 -4.204 27 . 17093 TSA HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no no . . . . 28.675 . 15.670 . 54.211 . -2.209 -1.761 1.076 28 . 17093 TSA 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 . 17093 TSA 2 . SING C1 C6 no N 2 . 17093 TSA 3 . SING C1 C9 no N 3 . 17093 TSA 4 . SING C1 C10 no N 4 . 17093 TSA 5 . DOUB C2 C3 no N 5 . 17093 TSA 6 . SING C2 H2 no N 6 . 17093 TSA 7 . SING C3 C4 no N 7 . 17093 TSA 8 . SING C3 H3 no N 8 . 17093 TSA 9 . SING C4 O5 no N 9 . 17093 TSA 10 . SING C4 C5 no N 10 . 17093 TSA 11 . SING C4 H4 no N 11 . 17093 TSA 12 . SING O5 HO5 no N 12 . 17093 TSA 13 . SING C5 C6 no N 13 . 17093 TSA 14 . SING C5 O7 no N 14 . 17093 TSA 15 . SING C5 H5 no N 15 . 17093 TSA 16 . SING C6 H61 no N 16 . 17093 TSA 17 . SING C6 H62 no N 17 . 17093 TSA 18 . SING O7 C8 no N 18 . 17093 TSA 19 . SING C8 C9 no N 19 . 17093 TSA 20 . SING C8 C11 no N 20 . 17093 TSA 21 . SING C8 H8 no N 21 . 17093 TSA 22 . SING C9 H91 no N 22 . 17093 TSA 23 . SING C9 H92 no N 23 . 17093 TSA 24 . DOUB C10 O1 no N 24 . 17093 TSA 25 . SING C10 O2 no N 25 . 17093 TSA 26 . SING O2 HO2 no N 26 . 17093 TSA 27 . DOUB C11 O3 no N 27 . 17093 TSA 28 . SING C11 O4 no N 28 . 17093 TSA 29 . SING O4 HO4 no N 29 . 17093 TSA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17093 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17093 1 2 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 17093 1 3 mMjCM '[U-13C; U-15N]' . . 1 $mMjCM . . 0.6 . . mM . . . . 17093 1 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17093 1 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17093 1 6 TSA 'natural abundance' . . 2 $entity_TSA . . 2.5 . . mM . . . . 17093 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17093 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17093 2 2 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 17093 2 3 mMjCM '[U-13C; U-15N]' . . 1 $mMjCM . . 0.1 . . uM . . . . 17093 2 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17093 2 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17093 2 6 TSA 'natural abundance' . . 2 $entity_TSA . . 64 . . uM . . . . 17093 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 17093 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17093 3 2 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 17093 3 3 mMjCM '[U-13C; U-15N]' . . 1 $mMjCM . . 0.1 . . uM . . . . 17093 3 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17093 3 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17093 3 6 TSA 'natural abundance' . . 2 $entity_TSA . . 90 . . uM . . . . 17093 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 17093 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17093 4 2 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 17093 4 3 mMjCM '[U-13C; U-15N]' . . 1 $mMjCM . . 0.1 . . uM . . . . 17093 4 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17093 4 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17093 4 6 TSA 'natural abundance' . . 2 $entity_TSA . . 300 . . uM . . . . 17093 4 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 17093 _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 17093 1 pressure 1 . atm 17093 1 temperature 293 . K 17093 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 17093 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 17093 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17093 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 17093 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17093 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 17093 _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 . 600 . . . 17093 1 2 spectrometer_2 Bruker Avance . 900 . . . 17093 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 17093 _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 . . . . . . . . . . . . . . . . . . . . . 17093 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17093 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17093 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17093 1 stop_ save_ save_Chemical_rate_list _Chemical_rate_list.Sf_category chemical_rates _Chemical_rate_list.Sf_framecode Chemical_rate_list _Chemical_rate_list.Entry_ID 17093 _Chemical_rate_list.ID 1 _Chemical_rate_list.Sample_condition_list_ID 1 _Chemical_rate_list.Sample_condition_list_label $sample_conditions_1 _Chemical_rate_list.Details . _Chemical_rate_list.Text_data_format . _Chemical_rate_list.Text_data . loop_ _Chemical_rate_experiment.Experiment_ID _Chemical_rate_experiment.Experiment_name _Chemical_rate_experiment.Sample_ID _Chemical_rate_experiment.Sample_label _Chemical_rate_experiment.Sample_state _Chemical_rate_experiment.Entry_ID _Chemical_rate_experiment.Chemical_rate_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 17093 1 stop_ loop_ _Chemical_rate_software.Software_ID _Chemical_rate_software.Software_label _Chemical_rate_software.Method_ID _Chemical_rate_software.Method_label _Chemical_rate_software.Entry_ID _Chemical_rate_software.Chemical_rate_list_ID 1 $X-PLOR_NIH . . 17093 1 stop_ loop_ _Chemical_rate.ID _Chemical_rate.Assembly_ID _Chemical_rate.Assembly_atom_ID _Chemical_rate.Entity_assembly_ID _Chemical_rate.Entity_ID _Chemical_rate.Comp_index_ID _Chemical_rate.Seq_ID _Chemical_rate.Comp_ID _Chemical_rate.Atom_ID _Chemical_rate.Atom_type _Chemical_rate.Atom_isotope_number _Chemical_rate.Val_type _Chemical_rate.Val _Chemical_rate.Val_min _Chemical_rate.Val_max _Chemical_rate.Val_err _Chemical_rate.Val_units _Chemical_rate.Resonance_ID _Chemical_rate.Auth_entity_assembly_ID _Chemical_rate.Auth_seq_ID _Chemical_rate.Auth_comp_ID _Chemical_rate.Auth_atom_ID _Chemical_rate.Entry_ID _Chemical_rate.Chemical_rate_list_ID 1 1 1 1 . . . . . . . kon 1.4 . . 0.3 MM*s-1 . . . . . 17093 1 2 1 1 1 . . . . . . . koff 250 . . 80 s-1 . . . . . 17093 1 3 1 1 1 . . . . . . . k2 5.4 . . 0.2 s-1 . . . . . 17093 1 4 1 1 1 . . . . . . . k-2 0.2 . . 0.1 s-1 . . . . . 17093 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 17093 _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 17093 1 2 '2D 1H-15N HSQC' 2 $sample_2 isotropic 17093 1 3 '2D 1H-15N HSQC' 3 $sample_3 isotropic 17093 1 4 '2D 1H-15N HSQC' 4 $sample_4 isotropic 17093 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 $X-PLOR_NIH . . 17093 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 . . . . . . . . . . . 'calculated from rate constants' Kd 180 . uM 17093 1 2 . 1 . 1 1 . . . . . . . . . . . 'calculated from rate constants' Kd 7 . uM 17093 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 mMjCM 1 $mMjCM 17093 1 1 1 2 TSA 2 $entity_TSA 17093 1 2 1 1 mMjCM 1 $mMjCM 17093 1 2 1 2 TSA 2 $entity_TSA 17093 1 stop_ save_