data_5369 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; A New Zinc Binding Fold Underlines the Versatility of Zinc Binding Modules in Protein Evolution ; _BMRB_accession_number 5369 _BMRB_flat_file_name bmr5369.str _Entry_type original _Submission_date 2002-05-09 _Accession_date 2002-05-09 _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 Sharpe B. K. . 2 Matthews J. M. . 3 Kwan A. H.Y. . 4 Newton A. . . 5 Gell D. A. . 6 Crossley M. . . 7 Mackay J. P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 144 "coupling constants" 10 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-05-30 original author . stop_ _Original_release_date 2002-05-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A New Zinc Binding Fold Underlines the Versatility of Zinc Binding Modules in Protein Evolution ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12015147 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sharpe B. K. . 2 Matthews J. M. . 3 Kwan A. H.Y. . 4 Newton A. . . 5 Gell D. A. . 6 Crossley M. . . 7 Mackay J. P. . stop_ _Journal_abbreviation Structure _Journal_volume 10 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 636 _Page_last 648 _Year 2002 _Details . loop_ _Keyword 'zinc finger' 'protein design' stop_ save_ ################################## # Molecular system description # ################################## save_system_CBP _Saveframe_category molecular_system _Mol_system_name 'CREB Binding Protein' _Abbreviation_common CBP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CREB Binding Protein' $CBP 'Zinc ion' $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all other bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CBP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'CREB Binding Protein' _Abbreviation_common CBP _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 27 _Mol_residue_sequence ; EVRACSLPHCRTMKNVLNHM THCQAGK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLU 2 2 VAL 3 3 ARG 4 4 ALA 5 5 CYS 6 6 SER 7 7 LEU 8 8 PRO 9 9 HIS 10 10 CYS 11 11 ARG 12 12 THR 13 13 MET 14 14 LYS 15 15 ASN 16 16 VAL 17 17 LEU 18 18 ASN 19 19 HIS 20 20 MET 21 21 THR 22 22 HIS 23 23 CYS 24 24 GLN 25 25 ALA 26 26 GLY 27 27 LYS stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 REF XP_001095225 'PREDICTED: CREB binding protein [Macaca mulatta]' 100.00 2442 100.00 100.00 1.26e-08 SWISS-PROT Q92793 'CREB-binding protein' 100.00 2442 100.00 100.00 1.25e-08 REF NP_004371 'CREB binding protein isoform a [Homo sapiens]' 100.00 2442 100.00 100.00 1.25e-08 REF NP_596872 'CREB binding protein [Rattus norvegicus]' 100.00 2442 100.00 100.00 1.26e-08 REF NP_001020603 'CREB binding protein [Mus musculus]' 100.00 2441 100.00 100.00 1.29e-08 REF NP_001073315 'CREB binding protein isoform b [Homo sapiens]' 100.00 2404 100.00 100.00 1.14e-08 GenBank AAH72594 'Crebbp protein [Mus musculus]' 100.00 1589 100.00 100.00 6.07e-09 GenBank AAL87531 'CREB-binding protein [Mus musculus]' 100.00 2429 100.00 100.00 1.32e-08 GenBank AAC51331 'CREB-binding protein [Homo sapiens]' 100.00 2442 100.00 100.00 1.25e-08 GenBank AAC51770 'CREB-binding protein' 100.00 2442 100.00 100.00 1.25e-08 EMBL CAF96470 'unnamed protein product [Tetraodon nigroviridis]' 100.00 2473 100.00 100.00 2.00e-08 GenBank AAC08447 'CBP [Homo sapiens]' 100.00 555 100.00 100.00 1.37e-08 DBJ BAE06125 'CREBBP variant protein [Homo sapiens]' 100.00 2472 100.00 100.00 1.13e-08 DBJ BAG65526 'unnamed protein product [Homo sapiens]' 55.56 1198 100.00 100.00 8.92e-01 PDB 1LIQ 'Non-Native Solution Structure Of A Fragment Of The Ch1 Domain Of Cbp' 100.00 27 100.00 100.00 1.92e-07 PDB 1R8U 'Nmr Structure Of Cbp Taz1CITED2 COMPLEX' 100.00 100 100.00 100.00 1.53e-07 BMRB 6268 'CBP TAZ1 domain' 100.00 100 100.00 100.00 1.54e-07 PDB 1L8C 'Structural Basis For Hif-1alphaCBP RECOGNITION IN THE Cellular Hypoxic Response' 100.00 95 100.00 100.00 1.57e-07 BMRB 5327 'CREB-binding protein' 100.00 95 100.00 100.00 1.57e-07 BMRB 5987 'CBP TAZ1 domain' 100.00 100 100.00 100.00 1.54e-07 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 2 09:48:05 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _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 $CBP Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $CBP 'chemical synthesis' . . . . . 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 $CBP 0.4 mM . $ZN 0.6 mM . TCEP 0.6 mM . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 2.5 loop_ _Task processing stop_ _Details Bruker save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.13 loop_ _Task 'data analysis' stop_ _Details 'Bartels et al' save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task 'data analysis' stop_ _Details 'Guntert et al' save_ save_CNS _Saveframe_category software _Name CNS _Version 1.0 loop_ _Task refinement stop_ _Details 'Brunger et al' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample_1 save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_2D_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_E-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name E-COSY _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name E-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.2 pH temperature 275 1 K pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label TSP H 1 'methyl protons' ppm 0.00 internal direct . internal . 1.0 $entry_citation $entry_citation 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_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'CREB Binding Protein' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 GLU HA H 3.93 0.001 1 2 . 1 GLU HB2 H 2.09 0.001 1 3 . 1 GLU HB3 H 2.09 0.001 1 4 . 1 GLU HG2 H 2.35 0.000 2 5 . 2 VAL H H 8.87 0.002 1 6 . 2 VAL HA H 2.23 0.002 1 7 . 2 VAL HB H 1.72 0.001 1 8 . 2 VAL HG1 H 0.78 0.002 2 9 . 2 VAL HG2 H 0.89 0.002 2 10 . 3 ARG H H 8.30 0.001 1 11 . 3 ARG HA H 4.06 0.004 1 12 . 3 ARG HB2 H 1.86 0.000 2 13 . 3 ARG HB3 H 1.78 0.002 2 14 . 3 ARG HG2 H 1.58 0.003 1 15 . 3 ARG HG3 H 1.58 0.003 1 16 . 3 ARG HD2 H 3.16 0.001 1 17 . 3 ARG HD3 H 3.16 0.001 1 18 . 4 ALA H H 7.78 0.001 1 19 . 4 ALA HA H 4.51 0.000 1 20 . 4 ALA HB H 1.43 0.001 1 21 . 5 CYS H H 7.38 0.001 1 22 . 5 CYS HA H 4.04 0.002 1 23 . 5 CYS HB2 H 2.90 0.002 2 24 . 5 CYS HB3 H 2.82 0.003 2 25 . 6 SER H H 8.46 0.002 1 26 . 6 SER HA H 4.44 0.001 1 27 . 6 SER HB2 H 4.08 0.007 2 28 . 6 SER HB3 H 4.00 0.001 2 29 . 7 LEU H H 9.12 0.001 1 30 . 7 LEU HA H 4.74 0.001 1 31 . 7 LEU HB2 H 2.15 0.002 2 32 . 7 LEU HB3 H 1.20 0.004 2 33 . 7 LEU HG H 1.53 0.001 1 34 . 7 LEU HD1 H 0.76 0.003 2 35 . 7 LEU HD2 H 0.37 0.001 2 36 . 8 PRO HA H 4.11 0.001 1 37 . 8 PRO HB2 H 2.37 0.001 2 38 . 8 PRO HB3 H 2.01 0.000 2 39 . 8 PRO HG2 H 2.19 0.000 2 40 . 8 PRO HG3 H 2.07 0.000 2 41 . 8 PRO HD2 H 4.28 0.001 2 42 . 8 PRO HD3 H 3.95 0.003 2 43 . 9 HIS H H 6.77 0.001 1 44 . 9 HIS HA H 4.17 0.001 1 45 . 9 HIS HB2 H 3.47 0.003 2 46 . 9 HIS HB3 H 2.90 0.003 2 47 . 9 HIS HD2 H 7.05 0.001 1 48 . 9 HIS HE1 H 7.75 0.000 1 49 . 10 CYS HA H 4.39 0.002 1 50 . 10 CYS HB2 H 3.19 0.001 2 51 . 10 CYS HB3 H 3.08 0.000 2 52 . 11 ARG H H 8.08 0.001 1 53 . 11 ARG HA H 4.09 0.002 1 54 . 11 ARG HB2 H 1.94 0.001 2 55 . 11 ARG HB3 H 1.77 0.002 2 56 . 11 ARG HG2 H 1.60 0.001 1 57 . 11 ARG HG3 H 1.60 0.001 1 58 . 11 ARG HD2 H 3.31 0.002 2 59 . 11 ARG HD3 H 3.18 0.001 2 60 . 12 THR H H 8.02 0.001 1 61 . 12 THR HA H 4.02 0.002 1 62 . 12 THR HB H 4.18 0.002 1 63 . 12 THR HG2 H 1.26 0.001 1 64 . 13 MET H H 7.78 0.002 1 65 . 13 MET HA H 4.38 0.004 1 66 . 13 MET HB2 H 2.22 0.002 2 67 . 13 MET HB3 H 2.14 0.001 2 68 . 13 MET HG2 H 2.67 0.004 2 69 . 13 MET HG3 H 2.52 0.001 2 70 . 14 LYS H H 7.92 0.002 1 71 . 14 LYS HA H 3.68 0.001 1 72 . 14 LYS HB2 H 1.96 0.006 2 73 . 14 LYS HB3 H 1.92 0.001 2 74 . 14 LYS HG2 H 1.38 0.000 2 75 . 14 LYS HG3 H 1.32 0.001 2 76 . 14 LYS HD2 H 1.74 0.000 2 77 . 14 LYS HD3 H 1.60 0.000 2 78 . 14 LYS HE2 H 3.02 0.001 1 79 . 14 LYS HE3 H 3.02 0.001 1 80 . 15 ASN H H 8.76 0.001 1 81 . 15 ASN HA H 4.94 0.001 1 82 . 15 ASN HB2 H 3.04 0.002 2 83 . 15 ASN HB3 H 2.55 0.001 2 84 . 15 ASN HD21 H 7.83 0.001 2 85 . 15 ASN HD22 H 7.06 0.001 2 86 . 16 VAL H H 8.89 0.000 1 87 . 16 VAL HA H 3.58 0.005 1 88 . 16 VAL HB H 2.10 0.004 1 89 . 16 VAL HG1 H 1.06 0.002 2 90 . 16 VAL HG2 H 1.14 0.003 2 91 . 17 LEU H H 8.10 0.001 1 92 . 17 LEU HA H 4.12 0.003 1 93 . 17 LEU HB2 H 1.85 0.000 2 94 . 17 LEU HB3 H 1.60 0.001 2 95 . 17 LEU HG H 1.71 0.001 1 96 . 17 LEU HD1 H 0.97 0.001 2 97 . 17 LEU HD2 H 0.92 0.001 2 98 . 18 ASN H H 8.25 0.001 1 99 . 18 ASN HA H 4.44 0.003 1 100 . 18 ASN HB2 H 3.00 0.003 2 101 . 18 ASN HB3 H 2.75 0.002 2 102 . 18 ASN HD21 H 7.89 0.002 2 103 . 18 ASN HD22 H 7.32 0.001 2 104 . 19 HIS H H 7.98 0.001 1 105 . 19 HIS HA H 3.87 0.001 1 106 . 19 HIS HB2 H 3.13 0.003 2 107 . 19 HIS HB3 H 3.09 0.001 2 108 . 19 HIS HD2 H 6.75 0.001 1 109 . 19 HIS HE1 H 7.75 0.001 1 110 . 20 MET H H 8.03 0.001 1 111 . 20 MET HA H 3.95 0.001 1 112 . 20 MET HB2 H 2.17 0.003 1 113 . 20 MET HB3 H 2.17 0.003 1 114 . 20 MET HG2 H 2.81 0.001 2 115 . 20 MET HG3 H 2.77 0.001 2 116 . 21 THR H H 7.09 0.001 1 117 . 21 THR HA H 4.11 0.001 1 118 . 21 THR HB H 4.29 0.001 1 119 . 21 THR HG2 H 1.38 0.002 1 120 . 22 HIS H H 7.01 0.001 1 121 . 22 HIS HA H 5.03 0.010 1 122 . 22 HIS HB2 H 3.52 0.004 2 123 . 22 HIS HB3 H 2.83 0.004 2 124 . 22 HIS HD2 H 6.54 0.001 1 125 . 22 HIS HE1 H 7.86 0.001 1 126 . 23 CYS H H 7.09 0.002 1 127 . 23 CYS HA H 3.85 0.004 1 128 . 23 CYS HB2 H 2.16 0.004 2 129 . 23 CYS HB3 H 2.38 0.005 2 130 . 24 GLN HA H 4.56 0.001 1 131 . 24 GLN HB2 H 2.31 0.000 2 132 . 24 GLN HB3 H 1.92 0.001 2 133 . 24 GLN HG2 H 2.44 0.002 2 134 . 24 GLN HG3 H 2.39 0.002 2 135 . 24 GLN HE21 H 7.67 0.000 2 136 . 24 GLN HE22 H 7.00 0.000 2 137 . 25 ALA H H 8.79 0.000 1 138 . 25 ALA HA H 4.27 0.001 1 139 . 25 ALA HB H 1.45 0.002 1 140 . 26 GLY H H 8.73 0.001 1 141 . 26 GLY HA2 H 4.09 0.001 2 142 . 26 GLY HA3 H 3.81 0.001 2 143 . 27 LYS H H 8.25 0.003 1 144 . 27 LYS HA H 4.44 0.002 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H . _Mol_system_component_name 'CREB Binding Protein' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 2 VAL H 2 VAL HA 3.0 . . 0.2 2 3JHNHA 3 ARG H 3 ARG HA 3.5 . . 0.2 3 3JHNHA 5 CYS H 5 CYS HA 3.5 . . 0.2 4 3JHNHA 7 LEU H 7 LEU HA 7.5 . . 0.2 5 3JHNHA 13 MET H 13 MET HA 10.0 . . 0.2 6 3JHNHA 14 LYS H 14 LYS HA 5.7 . . 0.2 7 3JHNHA 15 ASN H 15 ASN HA 7.5 . . 0.2 8 3JHNHA 17 LEU H 17 LEU HA 4.0 . . 0.2 9 3JHNHA 18 ASN H 18 ASN HA 3.9 . . 0.2 10 3JHNHA 25 ALA H 25 ALA HA 4.0 . . 0.2 stop_ save_