data_2042 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 2042 _Entry.Title ; Determination of the orientations of tryptophan analogues bound to the trp repressor and the relationship to activation ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-03-25 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Katherine Borden . L.B. . 2042 2 Pamela Beckmann . . . 2042 3 Andrew Lane . . . 2042 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 2042 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 45 2042 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 4 . . 2010-06-16 . revision BMRB 'Complete natural source information' 2042 3 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 2042 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 2042 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 2042 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 2042 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Borden, Katherine L. B., Beckmann, Pamela, Lane, Andrew, "Determination of the orientations of tryptophan analogues bound to the trp repressor and the relationship to activation," Eur. J. Biochem. 202, 459-470 (1991). ; _Citation.Title ; Determination of the orientations of tryptophan analogues bound to the trp repressor and the relationship to activation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 202 _Citation.Journal_issue . _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 459 _Citation.Page_last 470 _Citation.Year 1991 _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 Katherine Borden . L.B. . 2042 1 2 Pamela Beckmann . . . 2042 1 3 Andrew Lane . . . 2042 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_trp_repressor _Assembly.Sf_category assembly _Assembly.Sf_framecode system_trp_repressor _Assembly.Entry_ID 2042 _Assembly.ID 1 _Assembly.Name 'trp repressor' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic . _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 'trp repressor' 1 $trp_repressor . . . . . . . . . 2042 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'trp repressor' system 2042 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_trp_repressor _Entity.Sf_category entity _Entity.Sf_framecode trp_repressor _Entity.Entry_ID 2042 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'trp repressor' _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 ; AQQSPYSAAMAEQRHQEWLR FVDLLKNAYENDLHLPLLNL MLTPDEREALGTRVRIVEEL LRGEMSQRELKNELGAGIAT ITRGSNSLKAAPVELRQWLE EVLLKSD ; _Entity.Polymer_seq_one_letter_code ; AQQSPYSAAMAEQRHQEWLR FVDLLKNAYENDLHLPLLNL MLTPDEREALGTRVRIVEEL LRGEMSQRELKNELGAGIAT ITRGSNSLKAAPVELRQWLE EVLLKSD ; _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 107 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _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 . _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 BMRB 17010 . apo-TrpR . . . . . 100.00 108 99.07 100.00 8.61e-69 . . . . 2042 1 2 no BMRB 17012 . apo-L75F-TrpR . . . . . 100.00 108 98.13 99.07 1.95e-68 . . . . 2042 1 3 no BMRB 17013 . apo-A77V-TrpR . . . . . 100.00 108 98.13 99.07 3.22e-68 . . . . 2042 1 4 no BMRB 17041 . TrpR . . . . . 100.00 113 99.07 100.00 8.27e-69 . . . . 2042 1 5 no BMRB 17046 . TrpR_L75F . . . . . 100.00 113 98.13 99.07 1.87e-68 . . . . 2042 1 6 no BMRB 17047 . TrpR_A77V . . . . . 100.00 113 98.13 99.07 3.00e-68 . . . . 2042 1 7 no BMRB 2040 . "trp repressor" . . . . . 100.00 107 100.00 100.00 3.49e-69 . . . . 2042 1 8 no BMRB 2043 . "trp repressor" . . . . . 100.00 107 100.00 100.00 3.49e-69 . . . . 2042 1 9 no BMRB 2074 . "trp repressor" . . . . . 100.00 107 100.00 100.00 3.49e-69 . . . . 2042 1 10 no BMRB 2173 . "trp repressor" . . . . . 100.00 107 100.00 100.00 3.49e-69 . . . . 2042 1 11 no BMRB 2209 . "trp repressor" . . . . . 100.00 107 100.00 100.00 3.49e-69 . . . . 2042 1 12 no BMRB 2764 . "trp repressor" . . . . . 100.00 107 100.00 100.00 3.49e-69 . . . . 2042 1 13 no BMRB 441 . "trp repressor" . . . . . 100.00 107 99.07 100.00 8.44e-69 . . . . 2042 1 14 no BMRB 442 . "trp repressor" . . . . . 100.00 107 99.07 100.00 8.44e-69 . . . . 2042 1 15 no PDB 1CO0 . "Nmr Study Of Trp Repressor-Mtr Operator Dna Complex" . . . . . 100.00 107 99.07 100.00 8.44e-69 . . . . 2042 1 16 no PDB 1JHG . "Trp Repressor Mutant V58i" . . . . . 94.39 101 98.02 100.00 2.41e-63 . . . . 2042 1 17 no PDB 1MI7 . "Crystal Structure Of Domain Swapped Trp Aporepressor In 30%(VV) Isopropanol" . . . . . 100.00 107 99.07 100.00 8.44e-69 . . . . 2042 1 18 no PDB 1RCS . "Nmr Study Of Trp Repressor-Operator Dna Complex" . . . . . 98.13 105 99.05 100.00 2.66e-67 . . . . 2042 1 19 no PDB 1TRO . "Crystal Structure Of Trp Repressor Operator Complex At Atomic Resolution" . . . . . 100.00 108 98.13 100.00 3.67e-68 . . . . 2042 1 20 no PDB 1TRR . "Tandem Binding In Crystals Of A Trp RepressorOPERATOR HALF- Site Complex" . . . . . 100.00 107 98.13 100.00 3.97e-68 . . . . 2042 1 21 no PDB 1WRP . "Flexibility Of The Dna-binding Domains Of Trp Repressor" . . . . . 100.00 107 99.07 100.00 8.44e-69 . . . . 2042 1 22 no PDB 1WRS . "Nmr Study Of Holo Trp Repressor" . . . . . 98.13 105 99.05 100.00 2.66e-67 . . . . 2042 1 23 no PDB 1WRT . "Nmr Study Of Apo Trp Repressor" . . . . . 98.13 105 99.05 100.00 2.66e-67 . . . . 2042 1 24 no PDB 1ZT9 . "E. Coli Trp Repressor, Tetragonal Crystal Form" . . . . . 100.00 107 99.07 100.00 8.44e-69 . . . . 2042 1 25 no PDB 2OZ9 . "E. Coli Trp Holorepressor, Orthorhombic Crystal Form" . . . . . 100.00 107 99.07 100.00 8.44e-69 . . . . 2042 1 26 no PDB 2XDI . "Tryptophan Repressor With L75f Mutation In Its Apo Form (no L-tryptophan Bound)" . . . . . 100.00 107 98.13 99.07 1.89e-68 . . . . 2042 1 27 no PDB 3SSW . "E. Coli Trp Aporepressor" . . . . . 100.00 107 99.07 100.00 8.44e-69 . . . . 2042 1 28 no PDB 3SSX . "E. Coli Trp Aporeporessor L75f Mutant" . . . . . 100.00 107 98.13 99.07 1.89e-68 . . . . 2042 1 29 no PDB 3WRP . "Flexibility Of The Dna-Binding Domains Of Trp Repressor" . . . . . 100.00 108 99.07 100.00 8.61e-69 . . . . 2042 1 30 no DBJ BAB38774 . "regulator for trp operon and aroH [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 108 99.07 100.00 8.61e-69 . . . . 2042 1 31 no DBJ BAE78382 . "DNA-binding transcriptional repressor, tryptophan-binding [Escherichia coli str. K12 substr. W3110]" . . . . . 100.00 108 99.07 100.00 8.61e-69 . . . . 2042 1 32 no DBJ BAG80193 . "tryptophan operon repressor [Escherichia coli SE11]" . . . . . 100.00 108 99.07 100.00 8.61e-69 . . . . 2042 1 33 no DBJ BAI28718 . "DNA-binding transcriptional repressor TrpR, tryptophan-binding [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 108 99.07 100.00 8.61e-69 . . . . 2042 1 34 no DBJ BAI33927 . "DNA-binding transcriptional repressor TrpR, tryptophan-binding [Escherichia coli O103:H2 str. 12009]" . . . . . 100.00 108 99.07 100.00 8.61e-69 . . . . 2042 1 35 no EMBL CAP78881 . "Trp operon repressor [Escherichia coli LF82]" . . . . . 100.00 108 98.13 100.00 2.68e-68 . . . . 2042 1 36 no EMBL CAQ34751 . "TrpR transcriptional repressor [Escherichia coli BL21(DE3)]" . . . . . 100.00 108 99.07 100.00 8.61e-69 . . . . 2042 1 37 no EMBL CAQ91905 . "DNA-binding transcriptional repressor, tryptophan-binding [Escherichia fergusonii ATCC 35469]" . . . . . 98.13 108 99.05 100.00 4.67e-67 . . . . 2042 1 38 no EMBL CAR01357 . "DNA-binding transcriptional repressor, tryptophan-binding [Escherichia coli IAI1]" . . . . . 100.00 108 99.07 100.00 8.61e-69 . . . . 2042 1 39 no EMBL CAR06215 . "DNA-binding transcriptional repressor, tryptophan-binding [Escherichia coli S88]" . . . . . 100.00 108 98.13 100.00 2.68e-68 . . . . 2042 1 40 no GB AAA72140 . "trp operon repressor protein (trpR) [Escherichia coli]" . . . . . 100.00 108 99.07 100.00 8.61e-69 . . . . 2042 1 41 no GB AAA97289 . "CG Site No. 68; alternate gene name Rtry [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 108 99.07 100.00 8.61e-69 . . . . 2042 1 42 no GB AAC77346 . "transcriptional repressor, tryptophan-binding [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 108 99.07 100.00 8.61e-69 . . . . 2042 1 43 no GB AAG59573 . "regulator for trp operon and aroH; trp aporepressor [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 108 99.07 100.00 8.61e-69 . . . . 2042 1 44 no GB AAN45839 . "regulator for trp operon and aroH; trp aporepressor [Shigella flexneri 2a str. 301]" . . . . . 100.00 108 99.07 100.00 8.61e-69 . . . . 2042 1 45 no REF NP_313378 . "Trp operon repressor [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 108 99.07 100.00 8.61e-69 . . . . 2042 1 46 no REF NP_418810 . "transcriptional repressor, tryptophan-binding [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 108 99.07 100.00 8.61e-69 . . . . 2042 1 47 no REF NP_710132 . "Trp operon repressor [Shigella flexneri 2a str. 301]" . . . . . 100.00 108 99.07 100.00 8.61e-69 . . . . 2042 1 48 no REF WP_000068670 . "MULTISPECIES: Trp operon repressor [Escherichia]" . . . . . 100.00 108 100.00 100.00 3.23e-69 . . . . 2042 1 49 no REF WP_000068671 . "MULTISPECIES: Trp operon repressor [Escherichia]" . . . . . 100.00 108 99.07 99.07 3.60e-68 . . . . 2042 1 50 no SP A1AJW2 . "RecName: Full=Trp operon repressor" . . . . . 100.00 108 98.13 100.00 2.68e-68 . . . . 2042 1 51 no SP A7ZVT5 . "RecName: Full=Trp operon repressor" . . . . . 100.00 108 99.07 100.00 8.61e-69 . . . . 2042 1 52 no SP A8A8C2 . "RecName: Full=Trp operon repressor" . . . . . 100.00 108 99.07 100.00 8.61e-69 . . . . 2042 1 53 no SP B1IS26 . "RecName: Full=Trp operon repressor" . . . . . 100.00 108 99.07 100.00 8.61e-69 . . . . 2042 1 54 no SP B1LEK0 . "RecName: Full=Trp operon repressor" . . . . . 98.13 108 98.10 100.00 1.33e-66 . . . . 2042 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'trp repressor' common 2042 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 . ALA . 2042 1 2 . GLN . 2042 1 3 . GLN . 2042 1 4 . SER . 2042 1 5 . PRO . 2042 1 6 . TYR . 2042 1 7 . SER . 2042 1 8 . ALA . 2042 1 9 . ALA . 2042 1 10 . MET . 2042 1 11 . ALA . 2042 1 12 . GLU . 2042 1 13 . GLN . 2042 1 14 . ARG . 2042 1 15 . HIS . 2042 1 16 . GLN . 2042 1 17 . GLU . 2042 1 18 . TRP . 2042 1 19 . LEU . 2042 1 20 . ARG . 2042 1 21 . PHE . 2042 1 22 . VAL . 2042 1 23 . ASP . 2042 1 24 . LEU . 2042 1 25 . LEU . 2042 1 26 . LYS . 2042 1 27 . ASN . 2042 1 28 . ALA . 2042 1 29 . TYR . 2042 1 30 . GLU . 2042 1 31 . ASN . 2042 1 32 . ASP . 2042 1 33 . LEU . 2042 1 34 . HIS . 2042 1 35 . LEU . 2042 1 36 . PRO . 2042 1 37 . LEU . 2042 1 38 . LEU . 2042 1 39 . ASN . 2042 1 40 . LEU . 2042 1 41 . MET . 2042 1 42 . LEU . 2042 1 43 . THR . 2042 1 44 . PRO . 2042 1 45 . ASP . 2042 1 46 . GLU . 2042 1 47 . ARG . 2042 1 48 . GLU . 2042 1 49 . ALA . 2042 1 50 . LEU . 2042 1 51 . GLY . 2042 1 52 . THR . 2042 1 53 . ARG . 2042 1 54 . VAL . 2042 1 55 . ARG . 2042 1 56 . ILE . 2042 1 57 . VAL . 2042 1 58 . GLU . 2042 1 59 . GLU . 2042 1 60 . LEU . 2042 1 61 . LEU . 2042 1 62 . ARG . 2042 1 63 . GLY . 2042 1 64 . GLU . 2042 1 65 . MET . 2042 1 66 . SER . 2042 1 67 . GLN . 2042 1 68 . ARG . 2042 1 69 . GLU . 2042 1 70 . LEU . 2042 1 71 . LYS . 2042 1 72 . ASN . 2042 1 73 . GLU . 2042 1 74 . LEU . 2042 1 75 . GLY . 2042 1 76 . ALA . 2042 1 77 . GLY . 2042 1 78 . ILE . 2042 1 79 . ALA . 2042 1 80 . THR . 2042 1 81 . ILE . 2042 1 82 . THR . 2042 1 83 . ARG . 2042 1 84 . GLY . 2042 1 85 . SER . 2042 1 86 . ASN . 2042 1 87 . SER . 2042 1 88 . LEU . 2042 1 89 . LYS . 2042 1 90 . ALA . 2042 1 91 . ALA . 2042 1 92 . PRO . 2042 1 93 . VAL . 2042 1 94 . GLU . 2042 1 95 . LEU . 2042 1 96 . ARG . 2042 1 97 . GLN . 2042 1 98 . TRP . 2042 1 99 . LEU . 2042 1 100 . GLU . 2042 1 101 . GLU . 2042 1 102 . VAL . 2042 1 103 . LEU . 2042 1 104 . LEU . 2042 1 105 . LYS . 2042 1 106 . SER . 2042 1 107 . ASP . 2042 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 . ALA 1 1 2042 1 . GLN 2 2 2042 1 . GLN 3 3 2042 1 . SER 4 4 2042 1 . PRO 5 5 2042 1 . TYR 6 6 2042 1 . SER 7 7 2042 1 . ALA 8 8 2042 1 . ALA 9 9 2042 1 . MET 10 10 2042 1 . ALA 11 11 2042 1 . GLU 12 12 2042 1 . GLN 13 13 2042 1 . ARG 14 14 2042 1 . HIS 15 15 2042 1 . GLN 16 16 2042 1 . GLU 17 17 2042 1 . TRP 18 18 2042 1 . LEU 19 19 2042 1 . ARG 20 20 2042 1 . PHE 21 21 2042 1 . VAL 22 22 2042 1 . ASP 23 23 2042 1 . LEU 24 24 2042 1 . LEU 25 25 2042 1 . LYS 26 26 2042 1 . ASN 27 27 2042 1 . ALA 28 28 2042 1 . TYR 29 29 2042 1 . GLU 30 30 2042 1 . ASN 31 31 2042 1 . ASP 32 32 2042 1 . LEU 33 33 2042 1 . HIS 34 34 2042 1 . LEU 35 35 2042 1 . PRO 36 36 2042 1 . LEU 37 37 2042 1 . LEU 38 38 2042 1 . ASN 39 39 2042 1 . LEU 40 40 2042 1 . MET 41 41 2042 1 . LEU 42 42 2042 1 . THR 43 43 2042 1 . PRO 44 44 2042 1 . ASP 45 45 2042 1 . GLU 46 46 2042 1 . ARG 47 47 2042 1 . GLU 48 48 2042 1 . ALA 49 49 2042 1 . LEU 50 50 2042 1 . GLY 51 51 2042 1 . THR 52 52 2042 1 . ARG 53 53 2042 1 . VAL 54 54 2042 1 . ARG 55 55 2042 1 . ILE 56 56 2042 1 . VAL 57 57 2042 1 . GLU 58 58 2042 1 . GLU 59 59 2042 1 . LEU 60 60 2042 1 . LEU 61 61 2042 1 . ARG 62 62 2042 1 . GLY 63 63 2042 1 . GLU 64 64 2042 1 . MET 65 65 2042 1 . SER 66 66 2042 1 . GLN 67 67 2042 1 . ARG 68 68 2042 1 . GLU 69 69 2042 1 . LEU 70 70 2042 1 . LYS 71 71 2042 1 . ASN 72 72 2042 1 . GLU 73 73 2042 1 . LEU 74 74 2042 1 . GLY 75 75 2042 1 . ALA 76 76 2042 1 . GLY 77 77 2042 1 . ILE 78 78 2042 1 . ALA 79 79 2042 1 . THR 80 80 2042 1 . ILE 81 81 2042 1 . THR 82 82 2042 1 . ARG 83 83 2042 1 . GLY 84 84 2042 1 . SER 85 85 2042 1 . ASN 86 86 2042 1 . SER 87 87 2042 1 . LEU 88 88 2042 1 . LYS 89 89 2042 1 . ALA 90 90 2042 1 . ALA 91 91 2042 1 . PRO 92 92 2042 1 . VAL 93 93 2042 1 . GLU 94 94 2042 1 . LEU 95 95 2042 1 . ARG 96 96 2042 1 . GLN 97 97 2042 1 . TRP 98 98 2042 1 . LEU 99 99 2042 1 . GLU 100 100 2042 1 . GLU 101 101 2042 1 . VAL 102 102 2042 1 . LEU 103 103 2042 1 . LEU 104 104 2042 1 . LYS 105 105 2042 1 . SER 106 106 2042 1 . ASP 107 107 2042 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 2042 _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 $trp_repressor . 562 organism . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 2042 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 2042 _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 $trp_repressor . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2042 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 2042 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 2042 _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 7.5 . na 2042 1 temperature 313 . K 2042 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 2042 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 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 2042 _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 unknown unknown . 0 'spectrometer information not available' . . 2042 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 2042 _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 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 2042 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 2042 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H . DSS . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 2042 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 2042 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_one . 2042 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 6 6 TYR HD1 H 1 7.13 . . 1 . . . . . . . . 2042 1 2 . 1 1 6 6 TYR HD2 H 1 7.13 . . 1 . . . . . . . . 2042 1 3 . 1 1 6 6 TYR HE1 H 1 6.86 . . 1 . . . . . . . . 2042 1 4 . 1 1 6 6 TYR HE2 H 1 6.86 . . 1 . . . . . . . . 2042 1 5 . 1 1 15 15 HIS HD2 H 1 7.12 . . 1 . . . . . . . . 2042 1 6 . 1 1 15 15 HIS HE1 H 1 7.86 . . 1 . . . . . . . . 2042 1 7 . 1 1 18 18 TRP HE3 H 1 7.82 . . 1 . . . . . . . . 2042 1 8 . 1 1 18 18 TRP HZ2 H 1 7.39 . . 1 . . . . . . . . 2042 1 9 . 1 1 18 18 TRP HZ3 H 1 6.99 . . 1 . . . . . . . . 2042 1 10 . 1 1 18 18 TRP HH2 H 1 7.11 . . 1 . . . . . . . . 2042 1 11 . 1 1 21 21 PHE HD1 H 1 6.96 . . 1 . . . . . . . . 2042 1 12 . 1 1 21 21 PHE HD2 H 1 6.96 . . 1 . . . . . . . . 2042 1 13 . 1 1 21 21 PHE HE1 H 1 7.11 . . 1 . . . . . . . . 2042 1 14 . 1 1 21 21 PHE HE2 H 1 7.11 . . 1 . . . . . . . . 2042 1 15 . 1 1 29 29 TYR HD1 H 1 6.42 . . 1 . . . . . . . . 2042 1 16 . 1 1 29 29 TYR HD2 H 1 6.42 . . 1 . . . . . . . . 2042 1 17 . 1 1 29 29 TYR HE1 H 1 6.31 . . 1 . . . . . . . . 2042 1 18 . 1 1 29 29 TYR HE2 H 1 6.31 . . 1 . . . . . . . . 2042 1 19 . 1 1 34 34 HIS HE1 H 1 8.05 . . 1 . . . . . . . . 2042 1 20 . 1 1 43 43 THR HA H 1 5.23 . . 1 . . . . . . . . 2042 1 21 . 1 1 50 50 LEU HD11 H 1 .44 . . 2 . . . . . . . . 2042 1 22 . 1 1 50 50 LEU HD12 H 1 .44 . . 2 . . . . . . . . 2042 1 23 . 1 1 50 50 LEU HD13 H 1 .44 . . 2 . . . . . . . . 2042 1 24 . 1 1 50 50 LEU HD21 H 1 .65 . . 2 . . . . . . . . 2042 1 25 . 1 1 50 50 LEU HD22 H 1 .65 . . 2 . . . . . . . . 2042 1 26 . 1 1 50 50 LEU HD23 H 1 .65 . . 2 . . . . . . . . 2042 1 27 . 1 1 56 56 ILE HG12 H 1 1.56 . . 1 . . . . . . . . 2042 1 28 . 1 1 56 56 ILE HG13 H 1 1.56 . . 1 . . . . . . . . 2042 1 29 . 1 1 56 56 ILE HD11 H 1 .89 . . 1 . . . . . . . . 2042 1 30 . 1 1 56 56 ILE HD12 H 1 .89 . . 1 . . . . . . . . 2042 1 31 . 1 1 56 56 ILE HD13 H 1 .89 . . 1 . . . . . . . . 2042 1 32 . 1 1 80 80 THR HG21 H 1 1.56 . . 1 . . . . . . . . 2042 1 33 . 1 1 80 80 THR HG22 H 1 1.56 . . 1 . . . . . . . . 2042 1 34 . 1 1 80 80 THR HG23 H 1 1.56 . . 1 . . . . . . . . 2042 1 35 . 1 1 98 98 TRP HD1 H 1 7.25 . . 1 . . . . . . . . 2042 1 36 . 1 1 98 98 TRP HE3 H 1 7.44 . . 1 . . . . . . . . 2042 1 37 . 1 1 98 98 TRP HZ2 H 1 7.06 . . 1 . . . . . . . . 2042 1 38 . 1 1 98 98 TRP HZ3 H 1 6.69 . . 1 . . . . . . . . 2042 1 39 . 1 1 98 98 TRP HH2 H 1 7.19 . . 1 . . . . . . . . 2042 1 40 . 1 1 102 102 VAL HG11 H 1 .08 . . 2 . . . . . . . . 2042 1 41 . 1 1 102 102 VAL HG12 H 1 .08 . . 2 . . . . . . . . 2042 1 42 . 1 1 102 102 VAL HG13 H 1 .08 . . 2 . . . . . . . . 2042 1 43 . 1 1 102 102 VAL HG21 H 1 .32 . . 2 . . . . . . . . 2042 1 44 . 1 1 102 102 VAL HG22 H 1 .32 . . 2 . . . . . . . . 2042 1 45 . 1 1 102 102 VAL HG23 H 1 .32 . . 2 . . . . . . . . 2042 1 stop_ save_