data_17061 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The Effects of CapZ Peptide (TRTK-12) Binding to S100B-Ca2+ as Examined by NMR and X-ray Crystallography ; _BMRB_accession_number 17061 _BMRB_flat_file_name bmr17061.str _Entry_type original _Submission_date 2010-07-13 _Accession_date 2010-07-13 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Charpentier Thomas H. . 2 Thompson Laura E. . 3 Liriano Melissa A, . 4 Varney Kristen M. . 5 Wilder Paul T. . 6 Pozharski Edwin . . 7 Toth Eric A. . 8 Weber David J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count binding_constants 1 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-09-08 original author . stop_ _Original_release_date 2010-09-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _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 _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20053360 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Charpentier Thomas H. . 2 Thompson Laura E. . 3 Liriano Melissa A. . 4 Varney Kristen M. . 5 Wilder Paul T. . 6 Pozharski Edwin . . 7 Toth Eric A. . 8 Weber David J. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 396 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1227 _Page_last 1243 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'S100BE72A/CA complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label S100BE72A $S100BE72A CA $CA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_S100BE72A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common S100BE72A _Molecular_mass . _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 91 _Mol_residue_sequence ; SELEKAVVALIDVFHQYSGR EGDKHKLKKSELKELINNEL SHFLEEIKEQEVVDKVMETL DSDGDGECDFQAFMAFVAMI TTACHEFFEHE ; loop_ _Residue_seq_code _Residue_label 1 SER 2 GLU 3 LEU 4 GLU 5 LYS 6 ALA 7 VAL 8 VAL 9 ALA 10 LEU 11 ILE 12 ASP 13 VAL 14 PHE 15 HIS 16 GLN 17 TYR 18 SER 19 GLY 20 ARG 21 GLU 22 GLY 23 ASP 24 LYS 25 HIS 26 LYS 27 LEU 28 LYS 29 LYS 30 SER 31 GLU 32 LEU 33 LYS 34 GLU 35 LEU 36 ILE 37 ASN 38 ASN 39 GLU 40 LEU 41 SER 42 HIS 43 PHE 44 LEU 45 GLU 46 GLU 47 ILE 48 LYS 49 GLU 50 GLN 51 GLU 52 VAL 53 VAL 54 ASP 55 LYS 56 VAL 57 MET 58 GLU 59 THR 60 LEU 61 ASP 62 SER 63 ASP 64 GLY 65 ASP 66 GLY 67 GLU 68 CYS 69 ASP 70 PHE 71 GLN 72 ALA 73 PHE 74 MET 75 ALA 76 PHE 77 VAL 78 ALA 79 MET 80 ILE 81 THR 82 THR 83 ALA 84 CYS 85 HIS 86 GLU 87 PHE 88 PHE 89 GLU 90 HIS 91 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-22 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value 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 3.80e-56 PDB 1MHO "The 2.0 A Structure Of Holo S100b From Bovine Brain" 96.70 88 98.86 98.86 5.42e-54 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 4.69e-56 PDB 3CR2 "X-ray Structure Of Bovine Zn(2+),ca(2+)-s100b" 100.00 92 98.90 98.90 3.80e-56 PDB 3CR4 "X-Ray Structure Of Bovine Pnt,Ca(2+)-S100b" 100.00 92 98.90 98.90 3.80e-56 PDB 3CR5 "X-Ray Structure Of Bovine Pnt-Zn(2+),Ca(2+)-S100b" 100.00 92 98.90 98.90 3.80e-56 PDB 3GK1 "X-Ray Structure Of Bovine Sbi132,Ca(2+)-S100b" 100.00 92 98.90 98.90 3.80e-56 PDB 3GK2 "X-Ray Structure Of Bovine Sbi279,Ca(2+)-S100b" 100.00 92 98.90 98.90 3.80e-56 PDB 3GK4 "X-Ray Structure Of Bovine Sbi523,Ca(2+)-S100b" 100.00 92 98.90 98.90 3.80e-56 PDB 3IQO "1.5 Angstrom X-ray Structure Of Bovine Ca(2+)-s100b" 100.00 92 98.90 98.90 3.80e-56 PDB 3IQQ "X-Ray Structure Of Bovine Trtk12-Ca(2+)-S100b" 100.00 92 98.90 98.90 3.80e-56 PDB 3LK0 "X-Ray Structure Of Bovine Sc0067,Ca(2+)-S100b" 97.80 90 98.88 98.88 1.28e-54 PDB 3LK1 "X-Ray Structure Of Bovine Sc0322,Ca(2+)-S100b" 97.80 90 98.88 98.88 1.28e-54 PDB 3LLE "X-Ray Structure Of Bovine Sc0322,Ca(2+)-S100b" 100.00 92 98.90 98.90 3.80e-56 PDB 3RLZ "2.0 Angstrom X-Ray Structure Of Bovine Ca(2+)-S100b D63n" 100.00 92 97.80 98.90 1.39e-55 PDB 3RM1 "1.24 Angstrom X-Ray Structure Of Bovine Trtk12-Ca(2+)-S100b D63n" 100.00 92 97.80 98.90 1.39e-55 PDB 4FQO "Crystal Structure Of Calcium-loaded S100b Bound To Sbi4211" 96.70 89 98.86 98.86 4.69e-54 PDB 4PDZ "Crystal Structure Of Calcium-loaded S100b Bound To Sbi4172" 100.00 92 98.90 98.90 3.80e-56 PDB 4PE0 "Crystal Structure Of Calcium-loaded S100b Bound To Sbi4434" 100.00 92 98.90 98.90 3.80e-56 PDB 4PE1 "Crystal Structure Of Calcium-loaded S100b Bound To Sc124" 100.00 92 98.90 98.90 3.80e-56 PDB 4PE4 "Crystal Structure Of Calcium-loaded S100b Bound To Sc1475" 100.00 92 98.90 98.90 3.80e-56 PDB 4PE7 "Crystal Structure Of Calcium-loaded S100b Bound To Sc1982" 100.00 92 98.90 98.90 3.80e-56 GB AAA72205 "calcium-modulated protein S100-beta, partial [synthetic construct]" 100.00 92 98.90 98.90 3.80e-56 GB AAI03042 "S100 calcium binding protein B [Bos taurus]" 100.00 92 98.90 98.90 3.80e-56 GB AAI34728 "S100 calcium binding protein B [Bos taurus]" 100.00 92 98.90 98.90 3.80e-56 GB ABA39829 "S100B [Bos taurus]" 100.00 92 98.90 98.90 3.80e-56 GB AGG82675 "S100 calcium binding protein B [Capra hircus]" 100.00 92 97.80 98.90 7.00e-56 PRF 0408231A "protein S100" 100.00 91 97.80 97.80 1.10e-53 REF NP_001029727 "protein S100-B [Bos taurus]" 100.00 92 98.90 98.90 3.80e-56 REF XP_005902390 "PREDICTED: protein S100-B [Bos mutus]" 100.00 92 98.90 98.90 3.80e-56 REF XP_006047095 "PREDICTED: protein S100-B [Bubalus bubalis]" 100.00 92 98.90 98.90 3.80e-56 REF XP_010833159 "PREDICTED: protein S100-B [Bison bison bison]" 100.00 92 98.90 98.90 3.80e-56 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 3.80e-56 TPG DAA32950 "TPA: protein S100-B [Bos taurus]" 100.00 92 98.90 98.90 3.80e-56 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic no _Mol_aromatic no _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 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $S100BE72A cattle 9913 Eukaryota Metazoa Bos taurus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $S100BE72A 'recombinant technology' . Escherichia coli HMS174 DE3 ns stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $S100BE72A 0.25 mM [U-15N] TRTK-12 0.625 mM 'natural abundance' 'sodium azide' 0.34 mM 'natural abundance' 'sodium chloride' 15 mM 'natural abundance' $CA 15 mM 'natural abundance' 'Tes buffer' 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.2 . pH pressure 1 . atm temperature 310 . K stop_ save_