data_19291 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of Pin1 WW domain mutant 5-1 ; _BMRB_accession_number 19291 _BMRB_flat_file_name bmr19291.str _Entry_type original _Submission_date 2013-06-07 _Accession_date 2013-06-07 _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 Enck Sebastian . . 2 Chen Wentao . . 3 Price Joshua L. . 4 Powers Evan T. . 5 Wong Chi-Huey . . 6 Dyson H. Jane . 7 Kelly Jeffery W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 212 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-06-24 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 19292 'Pin1 WW domain mutant 5-1g' 19295 'Pin1 WW domain variant 6-1' 19296 'Pin1 WW domain mutant 6-1g' stop_ _Original_release_date 2013-06-11 save_ ############################# # Citation for this entry # ############################# save_Citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The Structural and Energetic Basis of Carbohydrate-Aromatic Packing Interactions in Proteins ; _Citation_status 'in press' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chen Wentao . . 2 Enck Sebastian . . 3 Price Joshua L. . 4 Powers David L. . 5 Powers Evan T. . 6 Wong Chi-Huey . . 7 Dyson H. Jane . 8 Kelly Jeffery W. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Pin1 WW domain mutant 5-1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Pin1 WW domain mutant 5-1' $Pin_WW_Domain_Peptide 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_Pin_WW_Domain_Peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Pin_WW_Domain_Peptide _Molecular_mass 3849.351 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 33 _Mol_residue_sequence ; KLPPGWEKRMFANGTVYYFN HITNASQFERPSG ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 LEU 3 PRO 4 PRO 5 GLY 6 TRP 7 GLU 8 LYS 9 ARG 10 MET 11 PHE 12 ALA 13 ASN 14 GLY 15 THR 16 VAL 17 TYR 18 TYR 19 PHE 20 ASN 21 HIS 22 ILE 23 THR 24 ASN 25 ALA 26 SER 27 GLN 28 PHE 29 GLU 30 ARG 31 PRO 32 SER 33 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Pin_WW_Domain_Peptide 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 _Details $Pin_WW_Domain_Peptide 'chemical synthesis' . . . . . 'Synthesized Pin1 WW Peptides with 6-residue loop -SRSSGR- replaced with 5-residue turn -FANGT-' 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 $Pin_WW_Domain_Peptide 500 uM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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 'ionic strength' 0.08 . M pH 6.5 . pH pressure 1 . atm temperature 285 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Pin1 WW domain mutant 5-1' _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 1 LYS HA H 4.055 0.005 1 2 1 1 LYS HB2 H 1.914 0.005 2 3 1 1 LYS HB3 H 1.914 0.005 2 4 1 1 LYS HG2 H 1.473 0.005 2 5 1 1 LYS HG3 H 1.515 0.005 2 6 1 1 LYS HD2 H 1.734 0.005 2 7 1 1 LYS HD3 H 1.734 0.005 2 8 1 1 LYS HE2 H 3.039 0.005 2 9 1 1 LYS HE3 H 3.039 0.005 2 10 2 2 LEU HA H 4.627 0.005 1 11 2 2 LEU HB2 H 1.433 0.005 2 12 2 2 LEU HB3 H 1.817 0.005 2 13 2 2 LEU HG H 1.907 0.005 1 14 2 2 LEU HD1 H 0.804 0.005 2 15 2 2 LEU HD2 H 1.074 0.005 2 16 3 3 PRO HA H 4.864 0.005 1 17 3 3 PRO HB2 H 1.653 0.005 2 18 3 3 PRO HB3 H 2.625 0.005 2 19 3 3 PRO HG2 H 1.799 0.005 2 20 3 3 PRO HG3 H 2.008 0.005 2 21 3 3 PRO HD2 H 3.041 0.005 2 22 3 3 PRO HD3 H 3.720 0.005 2 23 4 4 PRO HA H 4.349 0.005 1 24 4 4 PRO HB2 H 1.872 0.005 2 25 4 4 PRO HB3 H 2.352 0.005 2 26 4 4 PRO HG2 H 2.064 0.005 2 27 4 4 PRO HG3 H 2.162 0.005 2 28 4 4 PRO HD2 H 3.643 0.005 2 29 4 4 PRO HD3 H 3.932 0.005 2 30 5 5 GLY H H 8.823 0.005 . 31 5 5 GLY HA2 H 3.246 0.005 2 32 5 5 GLY HA3 H 4.017 0.005 2 33 6 6 TRP H H 7.349 0.005 1 34 6 6 TRP HA H 5.167 0.005 1 35 6 6 TRP HB2 H 2.946 0.005 2 36 6 6 TRP HB3 H 3.239 0.005 2 37 6 6 TRP HD1 H 6.946 0.005 1 38 6 6 TRP HE1 H 10.664 0.005 1 39 6 6 TRP HE3 H 7.376 0.005 1 40 6 6 TRP HZ2 H 7.449 0.005 1 41 6 6 TRP HZ3 H 6.915 0.005 1 42 6 6 TRP HH2 H 7.001 0.005 1 43 7 7 GLU H H 9.751 0.005 1 44 7 7 GLU HA H 4.797 0.005 1 45 7 7 GLU HB2 H 2.184 0.005 2 46 7 7 GLU HB3 H 2.310 0.005 2 47 7 7 GLU HG2 H 2.332 0.005 2 48 7 7 GLU HG3 H 2.481 0.005 2 49 8 8 LYS H H 8.960 0.005 1 50 8 8 LYS HA H 4.337 0.005 1 51 8 8 LYS HB2 H 1.605 0.005 2 52 8 8 LYS HB3 H 1.767 0.005 2 53 8 8 LYS HG2 H 0.998 0.005 2 54 8 8 LYS HG3 H 1.042 0.005 2 55 8 8 LYS HD2 H 1.678 0.005 2 56 8 8 LYS HD3 H 1.739 0.005 2 57 8 8 LYS HE2 H 2.929 0.005 2 58 8 8 LYS HE3 H 2.929 0.005 2 59 9 9 ARG H H 8.801 0.005 . 60 9 9 ARG HA H 4.398 0.005 1 61 9 9 ARG HB2 H -0.033 0.005 2 62 9 9 ARG HB3 H -0.033 0.005 2 63 9 9 ARG HG2 H 1.161 0.005 2 64 9 9 ARG HG3 H 1.327 0.005 2 65 9 9 ARG HD2 H 2.535 0.005 2 66 9 9 ARG HD3 H 2.820 0.005 2 67 9 9 ARG HE H 6.929 0.005 1 68 10 10 MET H H 8.068 0.005 1 69 10 10 MET HA H 5.275 0.005 1 70 10 10 MET HB2 H 1.817 0.005 2 71 10 10 MET HB3 H 1.991 0.005 2 72 10 10 MET HG2 H 2.294 0.005 2 73 10 10 MET HG3 H 2.356 0.005 2 74 10 10 MET HE H 2.044 0.005 1 75 11 11 PHE H H 9.126 0.005 1 76 11 11 PHE HA H 4.811 0.005 1 77 11 11 PHE HB2 H 3.156 0.005 2 78 11 11 PHE HB3 H 3.523 0.005 2 79 11 11 PHE HD1 H 7.204 0.005 3 80 11 11 PHE HD2 H 7.204 0.005 3 81 11 11 PHE HE1 H 7.276 0.005 3 82 11 11 PHE HE2 H 7.276 0.005 3 83 11 11 PHE HZ H 7.202 0.005 1 84 12 12 ALA H H 9.154 0.005 1 85 12 12 ALA HA H 4.231 0.005 1 86 12 12 ALA HB H 1.597 0.005 1 87 13 13 ASN H H 8.024 0.005 1 88 13 13 ASN HA H 4.630 0.005 1 89 13 13 ASN HB2 H 2.901 0.005 2 90 13 13 ASN HB3 H 3.350 0.005 2 91 13 13 ASN HD21 H 7.750 0.005 2 92 13 13 ASN HD22 H 6.832 0.005 2 93 14 14 GLY H H 8.402 0.005 1 94 14 14 GLY HA2 H 3.882 0.005 2 95 14 14 GLY HA3 H 4.423 0.005 2 96 15 15 THR H H 7.864 0.005 1 97 15 15 THR HA H 4.276 0.005 1 98 15 15 THR HB H 4.421 0.005 1 99 15 15 THR HG2 H 1.417 0.005 1 100 16 16 VAL H H 8.675 0.005 1 101 16 16 VAL HA H 4.632 0.005 1 102 16 16 VAL HB H 2.007 0.005 1 103 16 16 VAL HG1 H 0.807 0.005 2 104 16 16 VAL HG2 H 1.093 0.005 2 105 17 17 TYR H H 8.641 0.005 1 106 17 17 TYR HA H 4.862 0.005 1 107 17 17 TYR HB2 H 2.633 0.005 2 108 17 17 TYR HB3 H 2.950 0.005 2 109 17 17 TYR HD1 H 6.538 0.005 3 110 17 17 TYR HD2 H 6.538 0.005 3 111 17 17 TYR HE1 H 5.878 0.005 3 112 17 17 TYR HE2 H 5.878 0.005 3 113 18 18 TYR H H 9.114 0.005 1 114 18 18 TYR HA H 5.278 0.005 1 115 18 18 TYR HB2 H 2.648 0.005 2 116 18 18 TYR HB3 H 2.935 0.005 2 117 18 18 TYR HD1 H 6.801 0.005 3 118 18 18 TYR HD2 H 6.801 0.005 3 119 18 18 TYR HE1 H 6.734 0.005 3 120 18 18 TYR HE2 H 6.734 0.005 3 121 19 19 PHE H H 9.259 0.005 1 122 19 19 PHE HA H 5.647 0.005 1 123 19 19 PHE HB2 H 2.436 0.005 2 124 19 19 PHE HB3 H 2.862 0.005 2 125 19 19 PHE HD1 H 6.888 0.005 3 126 19 19 PHE HD2 H 6.888 0.005 3 127 19 19 PHE HE1 H 6.927 0.005 3 128 19 19 PHE HE2 H 6.927 0.005 3 129 19 19 PHE HZ H 7.254 0.005 1 130 20 20 ASN H H 8.139 0.005 1 131 20 20 ASN HA H 4.375 0.005 1 132 20 20 ASN HB2 H -0.772 0.005 2 133 20 20 ASN HB3 H 1.949 0.005 2 134 20 20 ASN HD21 H 6.562 0.005 2 135 20 20 ASN HD22 H 4.063 0.005 2 136 21 21 HIS H H 8.143 0.005 1 137 21 21 HIS HA H 4.115 0.005 1 138 21 21 HIS HB2 H 3.101 0.005 2 139 21 21 HIS HB3 H 3.338 0.005 2 140 21 21 HIS HD2 H 7.089 0.005 1 141 21 21 HIS HE1 H 8.137 0.005 1 142 22 22 ILE H H 8.372 0.005 1 143 22 22 ILE HA H 3.838 0.005 1 144 22 22 ILE HB H 1.986 0.005 1 145 22 22 ILE HG12 H 0.948 0.005 1 146 22 22 ILE HG13 H 1.258 0.005 1 147 22 22 ILE HG2 H 0.770 0.005 1 148 22 22 ILE HD1 H 0.718 0.005 1 149 23 23 THR H H 7.362 0.005 1 150 23 23 THR HA H 4.083 0.005 1 151 23 23 THR HB H 4.236 0.005 1 152 23 23 THR HG1 H 5.071 0.005 1 153 23 23 THR HG2 H 0.929 0.005 1 154 24 24 ASN H H 8.045 0.005 1 155 24 24 ASN HA H 4.130 0.005 1 156 24 24 ASN HB2 H 2.928 0.005 2 157 24 24 ASN HB3 H 3.118 0.005 2 158 24 24 ASN HD21 H 7.448 0.005 2 159 24 24 ASN HD22 H 6.872 0.005 2 160 25 25 ALA H H 7.088 0.005 1 161 25 25 ALA HA H 4.470 0.005 1 162 25 25 ALA HB H 1.262 0.005 1 163 26 26 SER H H 8.448 0.005 1 164 26 26 SER HA H 6.050 0.005 1 165 26 26 SER HB2 H 3.708 0.005 2 166 26 26 SER HB3 H 3.708 0.005 2 167 27 27 GLN H H 9.549 0.005 1 168 27 27 GLN HA H 5.081 0.005 1 169 27 27 GLN HB2 H 2.261 0.005 2 170 27 27 GLN HB3 H 2.261 0.005 2 171 27 27 GLN HG2 H 2.609 0.005 2 172 27 27 GLN HG3 H 2.609 0.005 2 173 27 27 GLN HE21 H 7.464 0.005 2 174 27 27 GLN HE22 H 6.746 0.005 2 175 28 28 PHE H H 9.067 0.005 1 176 28 28 PHE HA H 4.828 0.005 1 177 28 28 PHE HB2 H 2.952 0.005 2 178 28 28 PHE HB3 H 3.402 0.005 2 179 28 28 PHE HD1 H 7.586 0.005 3 180 28 28 PHE HD2 H 7.586 0.005 3 181 28 28 PHE HE1 H 7.116 0.005 3 182 28 28 PHE HE2 H 7.116 0.005 3 183 28 28 PHE HZ H 6.955 0.005 1 184 29 29 GLU H H 8.278 0.005 1 185 29 29 GLU HA H 4.281 0.005 1 186 29 29 GLU HB2 H 1.832 0.005 2 187 29 29 GLU HB3 H 1.926 0.005 2 188 29 29 GLU HG2 H 2.253 0.005 2 189 29 29 GLU HG3 H 2.348 0.005 2 190 30 30 ARG H H 8.603 0.005 1 191 30 30 ARG HA H 2.749 0.005 1 192 30 30 ARG HB2 H 1.403 0.005 2 193 30 30 ARG HB3 H 1.403 0.005 2 194 30 30 ARG HG2 H 0.942 0.005 2 195 30 30 ARG HG3 H 1.213 0.005 2 196 30 30 ARG HD2 H 3.005 0.005 2 197 30 30 ARG HD3 H 3.005 0.005 2 198 30 30 ARG HE H 7.424 0.005 1 199 31 31 PRO HA H 3.880 0.005 1 200 31 31 PRO HB2 H 0.721 0.005 2 201 31 31 PRO HB3 H 0.828 0.005 2 202 31 31 PRO HG2 H -0.133 0.005 2 203 31 31 PRO HG3 H 0.519 0.005 2 204 31 31 PRO HD2 H 2.199 0.005 2 205 31 31 PRO HD3 H 2.396 0.005 2 206 32 32 SER H H 8.254 0.005 1 207 32 32 SER HA H 4.300 0.005 1 208 32 32 SER HB2 H 3.723 0.005 2 209 32 32 SER HB3 H 3.794 0.005 2 210 33 33 GLY H H 7.986 0.005 1 211 33 33 GLY HA2 H 3.714 0.005 2 212 33 33 GLY HA3 H 3.808 0.005 2 stop_ save_