data_17061 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17061 _Entry.Title ; The Effects of CapZ Peptide (TRTK-12) Binding to S100B-Ca2+ as Examined by NMR and X-ray Crystallography ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-07-13 _Entry.Accession_date 2010-07-13 _Entry.Last_release_date 2010-09-08 _Entry.Original_release_date 2010-09-08 _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 Thomas Charpentier . H. . 17061 2 Laura Thompson . E. . 17061 3 Melissa Liriano . A, . 17061 4 Kristen Varney . M. . 17061 5 Paul Wilder . T. . 17061 6 Edwin Pozharski . . . 17061 7 Eric Toth . A. . 17061 8 David Weber . J. . 17061 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID binding_constants 1 17061 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'binding constants' 1 17061 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 . . 2010-09-08 2010-07-13 original author . 17061 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17061 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20053360 _Citation.Full_citation . _Citation.Title 'The Effects of CapZ Peptide (TRTK-12) Binding to S100B-Ca2+ as Examined by NMR and X-ray Crystallography' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 396 _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 1227 _Citation.Page_last 1243 _Citation.Year 2010 _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 Thomas Charpentier . H. . 17061 1 2 Laura Thompson . E. . 17061 1 3 Melissa Liriano . A. . 17061 1 4 Kristen Varney . M. . 17061 1 5 Paul Wilder . T. . 17061 1 6 Edwin Pozharski . . . 17061 1 7 Eric Toth . A. . 17061 1 8 David Weber . J. . 17061 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17061 _Assembly.ID 1 _Assembly.Name 'S100BE72A/CA 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 S100BE72A 1 $S100BE72A A . yes native no no . . . 17061 1 2 CA 2 $CA A . yes native no no . . . 17061 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_S100BE72A _Entity.Sf_category entity _Entity.Sf_framecode S100BE72A _Entity.Entry_ID 17061 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name S100BE72A _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 ; SELEKAVVALIDVFHQYSGR EGDKHKLKKSELKELINNEL SHFLEEIKEQEVVDKVMETL DSDGDGECDFQAFMAFVAMI TTACHEFFEHE ; _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 91 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation E72A _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 PDB 1CFP . "S100b (S100beta) Nmr Data Was Collected From A Sample Of Calcium Free Protein At Ph 6.3 And A Temperature Of 311 K And 1.7-6.9 " . . . . . 100.00 92 98.90 98.90 7.95e-56 . . . . 17061 1 2 no PDB 1MHO . "The 2.0 A Structure Of Holo S100b From Bovine Brain" . . . . . 96.70 88 98.86 98.86 1.13e-53 . . . . 17061 1 3 no PDB 1PSB . "Solution Structure Of Calcium Loaded S100b Complexed To A Peptide From N-Terminal Regulatory Domain Of Ndr Kinase" . . . . . 100.00 91 98.90 98.90 9.81e-56 . . . . 17061 1 4 no PDB 3CR2 . "X-ray Structure Of Bovine Zn(2+),ca(2+)-s100b" . . . . . 100.00 92 98.90 98.90 7.95e-56 . . . . 17061 1 5 no PDB 3CR4 . "X-Ray Structure Of Bovine Pnt,Ca(2+)-S100b" . . . . . 100.00 92 98.90 98.90 7.95e-56 . . . . 17061 1 6 no PDB 3CR5 . "X-Ray Structure Of Bovine Pnt-Zn(2+),Ca(2+)-S100b" . . . . . 100.00 92 98.90 98.90 7.95e-56 . . . . 17061 1 7 no PDB 3GK1 . "X-Ray Structure Of Bovine Sbi132,Ca(2+)-S100b" . . . . . 100.00 92 98.90 98.90 7.95e-56 . . . . 17061 1 8 no PDB 3GK2 . "X-Ray Structure Of Bovine Sbi279,Ca(2+)-S100b" . . . . . 100.00 92 98.90 98.90 7.95e-56 . . . . 17061 1 9 no PDB 3GK4 . "X-Ray Structure Of Bovine Sbi523,Ca(2+)-S100b" . . . . . 100.00 92 98.90 98.90 7.95e-56 . . . . 17061 1 10 no PDB 3IQO . "1.5 Angstrom X-ray Structure Of Bovine Ca(2+)-s100b" . . . . . 100.00 92 98.90 98.90 7.95e-56 . . . . 17061 1 11 no PDB 3IQQ . "X-Ray Structure Of Bovine Trtk12-Ca(2+)-S100b" . . . . . 100.00 92 98.90 98.90 7.95e-56 . . . . 17061 1 12 no PDB 3LK0 . "X-Ray Structure Of Bovine Sc0067,Ca(2+)-S100b" . . . . . 97.80 90 98.88 98.88 2.67e-54 . . . . 17061 1 13 no PDB 3LK1 . "X-Ray Structure Of Bovine Sc0322,Ca(2+)-S100b" . . . . . 97.80 90 98.88 98.88 2.67e-54 . . . . 17061 1 14 no PDB 3LLE . "X-Ray Structure Of Bovine Sc0322,Ca(2+)-S100b" . . . . . 100.00 92 98.90 98.90 7.95e-56 . . . . 17061 1 15 no PDB 3RLZ . "2.0 Angstrom X-Ray Structure Of Bovine Ca(2+)-S100b D63n" . . . . . 100.00 92 97.80 98.90 2.91e-55 . . . . 17061 1 16 no PDB 3RM1 . "1.24 Angstrom X-Ray Structure Of Bovine Trtk12-Ca(2+)-S100b D63n" . . . . . 100.00 92 97.80 98.90 2.91e-55 . . . . 17061 1 17 no PDB 4FQO . "Crystal Structure Of Calcium-loaded S100b Bound To Sbi4211" . . . . . 96.70 89 98.86 98.86 9.81e-54 . . . . 17061 1 18 no PDB 4PDZ . "Crystal Structure Of Calcium-loaded S100b Bound To Sbi4172" . . . . . 100.00 92 98.90 98.90 7.95e-56 . . . . 17061 1 19 no PDB 4PE0 . "Crystal Structure Of Calcium-loaded S100b Bound To Sbi4434" . . . . . 100.00 92 98.90 98.90 7.95e-56 . . . . 17061 1 20 no PDB 4PE1 . "Crystal Structure Of Calcium-loaded S100b Bound To Sc124" . . . . . 100.00 92 98.90 98.90 7.95e-56 . . . . 17061 1 21 no PDB 4PE4 . "Crystal Structure Of Calcium-loaded S100b Bound To Sc1475" . . . . . 100.00 92 98.90 98.90 7.95e-56 . . . . 17061 1 22 no PDB 4PE7 . "Crystal Structure Of Calcium-loaded S100b Bound To Sc1982" . . . . . 100.00 92 98.90 98.90 7.95e-56 . . . . 17061 1 23 no GB AAA72205 . "calcium-modulated protein S100-beta, partial [synthetic construct]" . . . . . 100.00 92 98.90 98.90 7.95e-56 . . . . 17061 1 24 no GB AAI03042 . "S100 calcium binding protein B [Bos taurus]" . . . . . 100.00 92 98.90 98.90 7.95e-56 . . . . 17061 1 25 no GB AAI34728 . "S100 calcium binding protein B [Bos taurus]" . . . . . 100.00 92 98.90 98.90 7.95e-56 . . . . 17061 1 26 no GB ABA39829 . "S100B [Bos taurus]" . . . . . 100.00 92 98.90 98.90 7.95e-56 . . . . 17061 1 27 no GB AGG82675 . "S100 calcium binding protein B [Capra hircus]" . . . . . 100.00 92 97.80 98.90 1.46e-55 . . . . 17061 1 28 no PRF 0408231A . "protein S100" . . . . . 100.00 91 97.80 97.80 2.30e-53 . . . . 17061 1 29 no REF NP_001029727 . "protein S100-B [Bos taurus]" . . . . . 100.00 92 98.90 98.90 7.95e-56 . . . . 17061 1 30 no REF XP_005902390 . "PREDICTED: protein S100-B [Bos mutus]" . . . . . 100.00 92 98.90 98.90 7.95e-56 . . . . 17061 1 31 no REF XP_006047095 . "PREDICTED: protein S100-B [Bubalus bubalis]" . . . . . 100.00 92 98.90 98.90 7.95e-56 . . . . 17061 1 32 no REF XP_010833159 . "PREDICTED: protein S100-B [Bison bison bison]" . . . . . 100.00 92 98.90 98.90 7.95e-56 . . . . 17061 1 33 no SP P02638 . "RecName: Full=Protein S100-B; AltName: Full=S-100 protein beta chain; AltName: Full=S-100 protein subunit beta; AltName: Full=S" . . . . . 100.00 92 98.90 98.90 7.95e-56 . . . . 17061 1 34 no TPG DAA32950 . "TPA: protein S100-B [Bos taurus]" . . . . . 100.00 92 98.90 98.90 7.95e-56 . . . . 17061 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 . SER . 17061 1 2 . GLU . 17061 1 3 . LEU . 17061 1 4 . GLU . 17061 1 5 . LYS . 17061 1 6 . ALA . 17061 1 7 . VAL . 17061 1 8 . VAL . 17061 1 9 . ALA . 17061 1 10 . LEU . 17061 1 11 . ILE . 17061 1 12 . ASP . 17061 1 13 . VAL . 17061 1 14 . PHE . 17061 1 15 . HIS . 17061 1 16 . GLN . 17061 1 17 . TYR . 17061 1 18 . SER . 17061 1 19 . GLY . 17061 1 20 . ARG . 17061 1 21 . GLU . 17061 1 22 . GLY . 17061 1 23 . ASP . 17061 1 24 . LYS . 17061 1 25 . HIS . 17061 1 26 . LYS . 17061 1 27 . LEU . 17061 1 28 . LYS . 17061 1 29 . LYS . 17061 1 30 . SER . 17061 1 31 . GLU . 17061 1 32 . LEU . 17061 1 33 . LYS . 17061 1 34 . GLU . 17061 1 35 . LEU . 17061 1 36 . ILE . 17061 1 37 . ASN . 17061 1 38 . ASN . 17061 1 39 . GLU . 17061 1 40 . LEU . 17061 1 41 . SER . 17061 1 42 . HIS . 17061 1 43 . PHE . 17061 1 44 . LEU . 17061 1 45 . GLU . 17061 1 46 . GLU . 17061 1 47 . ILE . 17061 1 48 . LYS . 17061 1 49 . GLU . 17061 1 50 . GLN . 17061 1 51 . GLU . 17061 1 52 . VAL . 17061 1 53 . VAL . 17061 1 54 . ASP . 17061 1 55 . LYS . 17061 1 56 . VAL . 17061 1 57 . MET . 17061 1 58 . GLU . 17061 1 59 . THR . 17061 1 60 . LEU . 17061 1 61 . ASP . 17061 1 62 . SER . 17061 1 63 . ASP . 17061 1 64 . GLY . 17061 1 65 . ASP . 17061 1 66 . GLY . 17061 1 67 . GLU . 17061 1 68 . CYS . 17061 1 69 . ASP . 17061 1 70 . PHE . 17061 1 71 . GLN . 17061 1 72 . ALA . 17061 1 73 . PHE . 17061 1 74 . MET . 17061 1 75 . ALA . 17061 1 76 . PHE . 17061 1 77 . VAL . 17061 1 78 . ALA . 17061 1 79 . MET . 17061 1 80 . ILE . 17061 1 81 . THR . 17061 1 82 . THR . 17061 1 83 . ALA . 17061 1 84 . CYS . 17061 1 85 . HIS . 17061 1 86 . GLU . 17061 1 87 . PHE . 17061 1 88 . PHE . 17061 1 89 . GLU . 17061 1 90 . HIS . 17061 1 91 . GLU . 17061 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 . SER 1 1 17061 1 . GLU 2 2 17061 1 . LEU 3 3 17061 1 . GLU 4 4 17061 1 . LYS 5 5 17061 1 . ALA 6 6 17061 1 . VAL 7 7 17061 1 . VAL 8 8 17061 1 . ALA 9 9 17061 1 . LEU 10 10 17061 1 . ILE 11 11 17061 1 . ASP 12 12 17061 1 . VAL 13 13 17061 1 . PHE 14 14 17061 1 . HIS 15 15 17061 1 . GLN 16 16 17061 1 . TYR 17 17 17061 1 . SER 18 18 17061 1 . GLY 19 19 17061 1 . ARG 20 20 17061 1 . GLU 21 21 17061 1 . GLY 22 22 17061 1 . ASP 23 23 17061 1 . LYS 24 24 17061 1 . HIS 25 25 17061 1 . LYS 26 26 17061 1 . LEU 27 27 17061 1 . LYS 28 28 17061 1 . LYS 29 29 17061 1 . SER 30 30 17061 1 . GLU 31 31 17061 1 . LEU 32 32 17061 1 . LYS 33 33 17061 1 . GLU 34 34 17061 1 . LEU 35 35 17061 1 . ILE 36 36 17061 1 . ASN 37 37 17061 1 . ASN 38 38 17061 1 . GLU 39 39 17061 1 . LEU 40 40 17061 1 . SER 41 41 17061 1 . HIS 42 42 17061 1 . PHE 43 43 17061 1 . LEU 44 44 17061 1 . GLU 45 45 17061 1 . GLU 46 46 17061 1 . ILE 47 47 17061 1 . LYS 48 48 17061 1 . GLU 49 49 17061 1 . GLN 50 50 17061 1 . GLU 51 51 17061 1 . VAL 52 52 17061 1 . VAL 53 53 17061 1 . ASP 54 54 17061 1 . LYS 55 55 17061 1 . VAL 56 56 17061 1 . MET 57 57 17061 1 . GLU 58 58 17061 1 . THR 59 59 17061 1 . LEU 60 60 17061 1 . ASP 61 61 17061 1 . SER 62 62 17061 1 . ASP 63 63 17061 1 . GLY 64 64 17061 1 . ASP 65 65 17061 1 . GLY 66 66 17061 1 . GLU 67 67 17061 1 . CYS 68 68 17061 1 . ASP 69 69 17061 1 . PHE 70 70 17061 1 . GLN 71 71 17061 1 . ALA 72 72 17061 1 . PHE 73 73 17061 1 . MET 74 74 17061 1 . ALA 75 75 17061 1 . PHE 76 76 17061 1 . VAL 77 77 17061 1 . ALA 78 78 17061 1 . MET 79 79 17061 1 . ILE 80 80 17061 1 . THR 81 81 17061 1 . THR 82 82 17061 1 . ALA 83 83 17061 1 . CYS 84 84 17061 1 . HIS 85 85 17061 1 . GLU 86 86 17061 1 . PHE 87 87 17061 1 . PHE 88 88 17061 1 . GLU 89 89 17061 1 . HIS 90 90 17061 1 . GLU 91 91 17061 1 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 17061 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CA _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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . CA . 17061 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 17061 _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 $S100BE72A . 9913 organism . 'Bos taurus' cattle . . Eukaryota Metazoa Bos taurus . . . . . . . . . . . . . . . . . . . . . 17061 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 17061 _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 $S100BE72A . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli HMS174 DE3 . . . . . . . . . . . . . . ns . . . . . . 17061 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 17061 _Chem_comp.ID CA _Chem_comp.Provenance . _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 2 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _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 . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 13:21:54 2009 ; _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 BHPQYMZQTOCNFJ-UHFFFAOYAP InChIKey InChI 1.02b 17061 CA [Ca++] SMILES CACTVS 3.341 17061 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 17061 CA [Ca+2] SMILES ACDLabs 10.04 17061 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 17061 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17061 CA InChI=1/Ca/q+2 InChI InChI 1.02b 17061 CA 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 calcium 'SYSTEMATIC NAME' ACDLabs 10.04 17061 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17061 CA 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 CA . CA . . CA . . N 2 . . . . . . . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 . . 17061 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17061 _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 S100BE72A [U-15N] . . 1 $S100BE72A . . 0.25 . . mM . . . . 17061 1 2 TRTK-12 'natural abundance' . . . . . . 0.625 . . mM . . . . 17061 1 3 'sodium azide' 'natural abundance' . . . . . . 0.34 . . mM . . . . 17061 1 4 'sodium chloride' 'natural abundance' . . . . . . 15 . . mM . . . . 17061 1 5 'calcium chloride' 'natural abundance' . . 2 $CA . . 15 . . mM . . . . 17061 1 6 'Tes buffer' 'natural abundance' . . . . . . 10 . . mM . . . . 17061 1 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17061 1 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17061 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17061 _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 7.2 . pH 17061 1 pressure 1 . atm 17061 1 temperature 310 . K 17061 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17061 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17061 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17061 1 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 17061 _Software.ID 2 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17061 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17061 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 17061 _Software.ID 3 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 17061 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17061 3 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 17061 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 17061 _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 . 800 . . . 17061 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 17061 _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 . . . . . . . . . . . . . . . . 17061 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 17061 _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 17061 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 $NMRPipe . . 17061 1 2 $NMRDraw . . 17061 1 3 $NMRView . . 17061 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 480 130 uM 17061 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 S100BE72A 1 $S100BE72A 17061 1 1 1 2 CA 2 $CA 17061 1 stop_ save_