data_19295 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of Pin1 WW domain variant 6-1 ; _BMRB_accession_number 19295 _BMRB_flat_file_name bmr19295.str _Entry_type original _Submission_date 2013-06-10 _Accession_date 2013-06-10 _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" 222 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-06-24 original author . stop_ _Original_release_date 2013-06-24 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 variant 6-1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Pin1 WW domain variant 6-1' $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 4022.546 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 34 _Mol_residue_sequence ; KLPPGWEKRMFRSNGTVYYF NHITNASQFERPSG ; 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 ARG 13 SER 14 ASN 15 GLY 16 THR 17 VAL 18 TYR 19 TYR 20 PHE 21 ASN 22 HIS 23 ILE 24 THR 25 ASN 26 ALA 27 SER 28 GLN 29 PHE 30 GLU 31 ARG 32 PRO 33 SER 34 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-09 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 BMRB 19296 Pin_WW_Domain_Peptide 100.00 34 100.00 100.00 2.89e-16 PDB 2M9I "Nmr Solution Structure Of Pin1 Ww Domain Variant 6-1" 100.00 34 100.00 100.00 2.89e-16 PDB 2M9J "Nmr Solution Structure Of Pin1 Ww Domain Mutant 6-1g" 100.00 34 100.00 100.00 2.89e-16 stop_ 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 $Pin_WW_Domain_Peptide '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 $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 DRX _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_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 285 . K pH 6.5 . pH pressure 1 . atm 'ionic strength' 0.08 . M 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 variant 6-1' _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 4.033 0.005 1 2 1 1 LYS HB2 H 1.901 0.005 2 3 1 1 LYS HB3 H 1.901 0.005 2 4 1 1 LYS HG2 H 1.464 0.005 2 5 1 1 LYS HG3 H 1.517 0.005 2 6 1 1 LYS HD2 H 1.727 0.005 2 7 1 1 LYS HD3 H 1.727 0.005 2 8 1 1 LYS HE2 H 3.029 0.005 2 9 1 1 LYS HE3 H 3.029 0.005 2 10 2 2 LEU HA H 4.619 0.005 1 11 2 2 LEU HB2 H 1.439 0.005 2 12 2 2 LEU HB3 H 1.820 0.005 2 13 2 2 LEU HG H 1.909 0.005 1 14 2 2 LEU HD1 H 0.808 0.005 2 15 2 2 LEU HD2 H 1.078 0.005 2 16 3 3 PRO HA H 4.861 0.005 1 17 3 3 PRO HB2 H 1.661 0.005 2 18 3 3 PRO HB3 H 2.628 0.005 2 19 3 3 PRO HG2 H 1.813 0.005 2 20 3 3 PRO HG3 H 2.008 0.005 2 21 3 3 PRO HD2 H 3.037 0.005 2 22 3 3 PRO HD3 H 3.726 0.005 2 23 4 4 PRO HA H 4.355 0.005 1 24 4 4 PRO HB2 H 1.861 0.005 2 25 4 4 PRO HB3 H 2.341 0.005 2 26 4 4 PRO HG2 H 2.054 0.005 2 27 4 4 PRO HG3 H 2.152 0.005 2 28 4 4 PRO HD2 H 3.647 0.005 2 29 4 4 PRO HD3 H 3.915 0.005 2 30 5 5 GLY H H 8.818 0.005 1 31 5 5 GLY HA2 H 3.284 0.005 2 32 5 5 GLY HA3 H 4.006 0.005 2 33 6 6 TRP H H 7.339 0.005 1 34 6 6 TRP HA H 5.187 0.005 1 35 6 6 TRP HB2 H 2.948 0.005 2 36 6 6 TRP HB3 H 3.231 0.005 2 37 6 6 TRP HD1 H 6.950 0.005 1 38 6 6 TRP HE1 H 10.681 0.005 1 39 6 6 TRP HE3 H 7.382 0.005 1 40 6 6 TRP HZ2 H 7.425 0.005 1 41 6 6 TRP HZ3 H 6.913 0.005 1 42 6 6 TRP HH2 H 6.992 0.005 1 43 7 7 GLU H H 9.755 0.005 1 44 7 7 GLU HA H 4.781 0.005 1 45 7 7 GLU HB2 H 2.182 0.005 2 46 7 7 GLU HB3 H 2.322 0.005 2 47 7 7 GLU HG2 H 2.337 0.005 2 48 7 7 GLU HG3 H 2.448 0.005 2 49 8 8 LYS H H 8.967 0.005 1 50 8 8 LYS HA H 4.349 0.005 1 51 8 8 LYS HB2 H 1.614 0.005 2 52 8 8 LYS HB3 H 1.778 0.005 2 53 8 8 LYS HG2 H 0.976 0.005 2 54 8 8 LYS HG3 H 1.050 0.005 2 55 8 8 LYS HD2 H 1.643 0.005 2 56 8 8 LYS HD3 H 1.734 0.005 2 57 8 8 LYS HE2 H 2.927 0.005 2 58 8 8 LYS HE3 H 2.927 0.005 2 59 9 9 ARG H H 8.840 0.005 1 60 9 9 ARG HA H 4.436 0.005 1 61 9 9 ARG HB2 H 0.026 0.005 2 62 9 9 ARG HB3 H 0.026 0.005 2 63 9 9 ARG HG2 H 1.167 0.005 2 64 9 9 ARG HG3 H 1.342 0.005 2 65 9 9 ARG HD2 H 2.527 0.005 2 66 9 9 ARG HD3 H 2.825 0.005 2 67 9 9 ARG HE H 6.992 0.005 1 68 10 10 MET H H 8.088 0.005 1 69 10 10 MET HA H 5.216 0.005 1 70 10 10 MET HB2 H 1.844 0.005 2 71 10 10 MET HB3 H 1.931 0.005 2 72 10 10 MET HG2 H 2.288 0.005 2 73 10 10 MET HG3 H 2.355 0.005 2 74 10 10 MET HE H 2.024 0.005 1 75 11 11 PHE H H 9.269 0.005 1 76 11 11 PHE HA H 4.704 0.005 1 77 11 11 PHE HB2 H 3.239 0.005 2 78 11 11 PHE HB3 H 3.273 0.005 2 79 11 11 PHE HD1 H 7.156 0.005 3 80 11 11 PHE HD2 H 7.156 0.005 3 81 11 11 PHE HE1 H 7.220 0.005 3 82 11 11 PHE HE2 H 7.220 0.005 3 83 11 11 PHE HZ H 7.182 0.005 1 84 12 12 ARG H H 8.845 0.005 1 85 12 12 ARG HA H 4.118 0.005 1 86 12 12 ARG HB2 H 1.991 0.005 2 87 12 12 ARG HB3 H 1.991 0.005 2 88 12 12 ARG HG2 H 1.738 0.005 2 89 12 12 ARG HG3 H 1.738 0.005 2 90 12 12 ARG HD2 H 3.251 0.005 2 91 12 12 ARG HD3 H 3.251 0.005 2 92 12 12 ARG HE H 7.393 0.005 1 93 13 13 SER H H 7.971 0.005 1 94 13 13 SER HA H 4.312 0.005 1 95 13 13 SER HB2 H 3.995 0.005 2 96 13 13 SER HB3 H 4.124 0.005 2 97 14 14 ASN H H 7.480 0.005 1 98 14 14 ASN HA H 4.875 0.005 1 99 14 14 ASN HB2 H 2.838 0.005 2 100 14 14 ASN HB3 H 3.175 0.005 2 101 14 14 ASN HD21 H 7.705 0.005 2 102 14 14 ASN HD22 H 6.689 0.005 2 103 15 15 GLY H H 8.361 0.005 1 104 15 15 GLY HA2 H 3.995 0.005 2 105 15 15 GLY HA3 H 4.124 0.005 2 106 16 16 THR H H 7.971 0.005 1 107 16 16 THR HA H 4.312 0.005 1 108 16 16 THR HB H 4.325 0.005 1 109 16 16 THR HG2 H 1.384 0.005 1 110 17 17 VAL H H 8.632 0.005 1 111 17 17 VAL HA H 4.718 0.005 1 112 17 17 VAL HB H 1.980 0.005 1 113 17 17 VAL HG1 H 0.806 0.005 2 114 17 17 VAL HG2 H 1.055 0.005 2 115 18 18 TYR H H 8.691 0.005 1 116 18 18 TYR HA H 4.839 0.005 1 117 18 18 TYR HB2 H 2.637 0.005 2 118 18 18 TYR HB3 H 2.918 0.005 2 119 18 18 TYR HD1 H 6.657 0.005 3 120 18 18 TYR HD2 H 6.657 0.005 3 121 18 18 TYR HE1 H 6.013 0.005 3 122 18 18 TYR HE2 H 6.013 0.005 3 123 19 19 TYR H H 9.126 0.005 1 124 19 19 TYR HA H 5.299 0.005 1 125 19 19 TYR HB2 H 2.649 0.005 2 126 19 19 TYR HB3 H 2.932 0.005 2 127 19 19 TYR HD1 H 6.801 0.005 3 128 19 19 TYR HD2 H 6.801 0.005 3 129 19 19 TYR HE1 H 6.727 0.005 3 130 19 19 TYR HE2 H 6.727 0.005 3 131 20 20 PHE H H 9.271 0.005 1 132 20 20 PHE HA H 5.666 0.005 1 133 20 20 PHE HB2 H 2.434 0.005 2 134 20 20 PHE HB3 H 2.840 0.005 2 135 20 20 PHE HD1 H 6.867 0.005 3 136 20 20 PHE HD2 H 6.867 0.005 3 137 20 20 PHE HE1 H 6.910 0.005 3 138 20 20 PHE HE2 H 6.910 0.005 3 139 20 20 PHE HZ H 7.236 0.005 1 140 21 21 ASN H H 8.076 0.005 1 141 21 21 ASN HA H 4.400 0.005 1 142 21 21 ASN HB2 H -0.773 0.005 2 143 21 21 ASN HB3 H 1.924 0.005 2 144 21 21 ASN HD21 H 6.546 0.005 2 145 21 21 ASN HD22 H 4.010 0.005 2 146 22 22 HIS H H 8.155 0.005 1 147 22 22 HIS HA H 4.092 0.005 1 148 22 22 HIS HB2 H 3.086 0.005 2 149 22 22 HIS HB3 H 3.274 0.005 2 150 22 22 HIS HD2 H 7.042 0.005 1 151 22 22 HIS HE1 H 8.144 0.005 1 152 23 23 ILE H H 8.337 0.005 1 153 23 23 ILE HA H 3.829 0.005 1 154 23 23 ILE HB H 1.986 0.005 1 155 23 23 ILE HG12 H 0.945 0.005 2 156 23 23 ILE HG13 H 1.261 0.005 2 157 23 23 ILE HG2 H 0.765 0.005 1 158 23 23 ILE HD1 H 0.718 0.005 1 159 24 24 THR H H 7.392 0.005 1 160 24 24 THR HA H 4.095 0.005 1 161 24 24 THR HB H 4.239 0.005 1 162 24 24 THR HG1 H 5.109 0.005 1 163 24 24 THR HG2 H 0.919 0.005 1 164 25 25 ASN H H 8.055 0.005 1 165 25 25 ASN HA H 4.131 0.005 1 166 25 25 ASN HB2 H 2.902 0.005 2 167 25 25 ASN HB3 H 3.107 0.005 2 168 25 25 ASN HD21 H 7.462 0.005 2 169 25 25 ASN HD22 H 6.886 0.005 2 170 26 26 ALA H H 7.075 0.005 1 171 26 26 ALA HA H 4.468 0.005 1 172 26 26 ALA HB H 1.245 0.005 1 173 27 27 SER H H 8.479 0.005 1 174 27 27 SER HA H 6.015 0.005 1 175 27 27 SER HB2 H 3.668 0.005 2 176 27 27 SER HB3 H 3.668 0.005 2 177 28 28 GLN H H 9.597 0.005 1 178 28 28 GLN HA H 5.101 0.005 1 179 28 28 GLN HB2 H 2.253 0.005 2 180 28 28 GLN HB3 H 2.253 0.005 2 181 28 28 GLN HG2 H 2.598 0.005 2 182 28 28 GLN HG3 H 2.598 0.005 2 183 28 28 GLN HE21 H 7.439 0.005 2 184 28 28 GLN HE22 H 6.751 0.005 2 185 29 29 PHE H H 9.102 0.005 1 186 29 29 PHE HA H 4.796 0.005 1 187 29 29 PHE HB2 H 2.915 0.005 2 188 29 29 PHE HB3 H 3.396 0.005 2 189 29 29 PHE HD1 H 7.513 0.005 3 190 29 29 PHE HD2 H 7.513 0.005 3 191 29 29 PHE HE1 H 6.995 0.005 3 192 29 29 PHE HE2 H 6.995 0.005 3 193 29 29 PHE HZ H 6.895 0.005 1 194 30 30 GLU H H 8.317 0.005 1 195 30 30 GLU HA H 4.287 0.005 1 196 30 30 GLU HB2 H 1.823 0.005 2 197 30 30 GLU HB3 H 1.905 0.005 2 198 30 30 GLU HG2 H 2.239 0.005 2 199 30 30 GLU HG3 H 2.349 0.005 2 200 31 31 ARG H H 8.599 0.005 1 201 31 31 ARG HA H 2.749 0.005 1 202 31 31 ARG HB2 H 1.388 0.005 2 203 31 31 ARG HB3 H 1.388 0.005 2 204 31 31 ARG HG2 H 0.946 0.005 2 205 31 31 ARG HG3 H 1.204 0.005 2 206 31 31 ARG HD2 H 2.998 0.005 2 207 31 31 ARG HD3 H 2.998 0.005 2 208 31 31 ARG HE H 7.439 0.005 1 209 32 32 PRO HA H 3.876 0.005 1 210 32 32 PRO HB2 H 0.704 0.005 2 211 32 32 PRO HB3 H 0.822 0.005 2 212 32 32 PRO HG2 H -0.147 0.005 2 213 32 32 PRO HG3 H 0.509 0.005 2 214 32 32 PRO HD2 H 2.202 0.005 2 215 32 32 PRO HD3 H 2.389 0.005 2 216 33 33 SER H H 8.255 0.005 1 217 33 33 SER HA H 4.295 0.005 1 218 33 33 SER HB2 H 3.717 0.005 2 219 33 33 SER HB3 H 3.793 0.005 2 220 34 34 GLY H H 7.978 0.005 1 221 34 34 GLY HA2 H 3.713 0.005 2 222 34 34 GLY HA3 H 3.795 0.005 2 stop_ save_