data_5369 #Corrected using PDB structure: 1LIQA # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 2 V HA 2.33 3.05 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.10 N/A N/A N/A N/A -0.11 # #bmr5369.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr5369.str file): #HA CA CB CO N HN #N/A N/A N/A N/A N/A N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.06 N/A N/A N/A N/A +/-0.19 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.825 N/A N/A N/A N/A 0.193 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.152 N/A N/A N/A N/A 0.462 # ####################### # 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 ; 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_ _BMRB_accession_number 5369 _BMRB_flat_file_name bmr5369.str _Entry_type new _Submission_date 2002-05-09 _Accession_date 2002-05-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR 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_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; A New Zinc Binding Fold Underlines the Versatility of Zinc Binding Modules in Protein Evolution ; _Citation_status published _Citation_type journal _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 _Page_first 636 _Page_last 648 _Year 2002 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_2+ stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state "all other bound" loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1LIQ ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_CBP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "CREB Binding Protein" _Name_variant . _Abbreviation_common CBP _Mol_thiol_state "all other bound" ############################## # Polymer residue sequence # ############################## _Residue_count 27 _Mol_residue_sequence ; EVRACSLPHCRTMKNVLNHM THCQAGK ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 VAL 3 ARG 4 ALA 5 CYS 6 SER 7 LEU 8 PRO 9 HIS 10 CYS 11 ARG 12 THR 13 MET 14 LYS 15 ASN 16 VAL 17 LEU 18 ASN 19 HIS 20 MET 21 THR 22 HIS 23 CYS 24 GLN 25 ALA 26 GLY 27 LYS stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-07-16 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 1LIQ "A Chain A, Non-Native Solution Structure OfA Fragment Of The Ch1 Domain Of Cbp" 100.00 27 100 100 9e-10 PDB 1L8C "A Chain A, Structural Basis ForHif-1alphaCBP RECOGNITION IN THE Cellular HypoxicResponse" 28.42 95 100 100 9e-10 PDB 1R8U "B Chain B, Nmr Structure Of Cbp Taz1CITED2COMPLEX" 27.00 100 100 100 9e-10 EMBL CAF96470.1 "unnamed protein product [Tetraodonnigroviridis]" 1.09 2473 100 100 9e-10 GenBank AAC08447.1 "CBP [Homo sapiens]" 4.86 555 100 100 9e-10 GenBank AAL87531.1 "CREB-binding protein [Mus musculus]" 1.11 2429 100 100 9e-10 GenBank AAL87532.1 "CREB-binding protein [Mus musculus]" 1.11 2429 100 100 9e-10 GenBank AAC51331.2 "CREB-binding protein [Homo sapiens]" 1.11 2442 100 100 9e-10 GenBank AAR23149.1 "CREB-binding protein [Rattus norvegicus]" 1.11 2442 100 100 9e-10 PIR S39162 "transcription coactivator CREB-bindingprotein - human" 1.11 2440 100 100 9e-10 REF XP_358750.1 "similar to CREB-binding protein [Musmusculus]" 1.13 2395 100 100 9e-10 REF NP_004371.1 "CREB binding protein [Homo sapiens]" 1.11 2442 100 100 9e-10 REF XP_148699.3 "CREB binding protein [Mus musculus]" 1.08 2493 100 100 9e-10 SWISS-PROT Q92793 "CBP_HUMAN CREB-binding protein" 1.11 2442 100 100 9e-10 stop_ save_ ############# # Ligands # ############# save_ZN_2+ _Saveframe_category ligand _Mol_type non-polymer _Name_common 'ZINC (II) ION' _Abbreviation_common Zn _Name_IUPAC . _BMRB_code ZN_2+ _PDB_code ZN _Mol_empirical_formula ZN1 _Mol_charge 2+ _Mol_paramagnetic no _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN ? 2+ ? ? stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bond_definitions _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single coordination Zn_2+ . . ZN "CREB Binding Protein" 5 CYS SG single coordination Zn_2+ . . ZN "CREB Binding Protein" 10 CYS SG single coordination Zn_2+ . . ZN "CREB Binding Protein" 19 HIS ND1 single coordination Zn_2+ . . ZN "CREB Binding Protein" 23 CYS SG stop_ 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 . 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 loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CBP 0.4 mM . $ZN_2+ 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_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; DQF-COSY 2D TOCSY 2D NOESY E-COSY ; save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.2 n/a 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 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 TSP H 1 'methyl protons' ppm 0.00 internal direct . internal . 1.0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts 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" loop_ _Atom_shift_assign_ID _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 loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Mol_system_component_name "CREB Binding Protein" loop_ _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_value_error 3JHNHA 2 VAL H 2 VAL HA 3.0 0.2 3JHNHA 3 ARG H 3 ARG HA 3.5 0.2 3JHNHA 5 CYS H 5 CYS HA 3.5 0.2 3JHNHA 7 LEU H 7 LEU HA 7.5 0.2 3JHNHA 13 MET H 13 MET HA 10.0 0.2 3JHNHA 14 LYS H 14 LYS HA 5.7 0.2 3JHNHA 15 ASN H 15 ASN HA 7.5 0.2 3JHNHA 17 LEU H 17 LEU HA 4.0 0.2 3JHNHA 18 ASN H 18 ASN HA 3.9 0.2 3JHNHA 25 ALA H 25 ALA HA 4.0 0.2 stop_ save_