data_27327 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Yes1 kinase SH3 domain ; _BMRB_accession_number 27327 _BMRB_flat_file_name bmr27327.str _Entry_type original _Submission_date 2017-12-03 _Accession_date 2017-12-03 _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 Bachman Ashleigh . . 2 Keramisanou Dimitra . . 3 'Kumar M.V.' Vasantha . . 4 Gelis Ioannis . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 60 "13C chemical shifts" 117 "15N chemical shifts" 60 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-03-22 update BMRB 'update entry citation' 2018-01-16 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27325 'Yes1-SH2 (SH2 domain of Yes1 kinase)' 27326 'Yes1 SH2 9domain in complex with Cdc37-derived phosphopeptide)' stop_ _Original_release_date 2017-12-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Phosphorylation induced cochaperone unfolding promotes kinase recruitment and client class-specific Hsp90 phosphorylation ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29343704 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bachman Ashleigh B. . 2 Keramisanou Dimitra . . 3 Xu Wanping . . 4 Beebe Kristin . . 5 Moses Michael A. . 6 'Vasantha Kumar' M V. . 7 Gray Geoffrey . . 8 Noor 'Radwan Ebna' E. . 9 'van der Vaart' Arjan . . 10 Neckers Len . . 11 Gelis Ioannis . . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_name_full 'Nature communications' _Journal_volume 9 _Journal_issue 1 _Journal_ISSN 2041-1723 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 265 _Page_last 265 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Yes1-SH3 (Yes1 kinase SH3 domain)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SH3 domain' $Yes1-SH3 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_Yes1-SH3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Yes1-SH3 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 63 _Mol_residue_sequence ; GGVTIFVALYDYEARTTEDL SFKKGERFQIINNTEGDWWE ARSIATGKNGYIPSNYVAPA DSI ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 91 GLY 2 92 GLY 3 93 VAL 4 94 THR 5 95 ILE 6 96 PHE 7 97 VAL 8 98 ALA 9 99 LEU 10 100 TYR 11 101 ASP 12 102 TYR 13 103 GLU 14 104 ALA 15 105 ARG 16 106 THR 17 107 THR 18 108 GLU 19 109 ASP 20 110 LEU 21 111 SER 22 112 PHE 23 113 LYS 24 114 LYS 25 115 GLY 26 116 GLU 27 117 ARG 28 118 PHE 29 119 GLN 30 120 ILE 31 121 ILE 32 122 ASN 33 123 ASN 34 124 THR 35 125 GLU 36 126 GLY 37 127 ASP 38 128 TRP 39 129 TRP 40 130 GLU 41 131 ALA 42 132 ARG 43 133 SER 44 134 ILE 45 135 ALA 46 136 THR 47 137 GLY 48 138 LYS 49 139 ASN 50 140 GLY 51 141 TYR 52 142 ILE 53 143 PRO 54 144 SER 55 145 ASN 56 146 TYR 57 147 VAL 58 148 ALA 59 149 PRO 60 150 ALA 61 151 ASP 62 152 SER 63 153 ILE 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 $Yes1-SH3 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 $Yes1-SH3 'recombinant technology' . Escherichia coli . PDB.HIS.GST 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 $Yes1-SH3 0.5 mM '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model 'direct drive' _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_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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' 0.15 . M pH 6.5 . pH pressure 1 . atm temperature 273 . 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 water H 1 protons ppm 4.7 internal direct . . . 1 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-15N HSQC' '3D CBCA(CO)NH' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' 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 'SH3 domain' _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 91 1 GLY H H 8.389 . . 2 91 1 GLY CA C 45.500 . . 3 91 1 GLY N N 110.298 . . 4 92 2 GLY H H 8.270 . . 5 92 2 GLY CA C 45.357 . . 6 92 2 GLY N N 108.900 . . 7 93 3 VAL H H 7.927 . . 8 93 3 VAL CA C 62.245 . . 9 93 3 VAL CB C 33.043 . . 10 93 3 VAL N N 119.475 . . 11 94 4 THR H H 8.468 . . 12 94 4 THR CA C 62.548 . . 13 94 4 THR CB C 70.240 . . 14 94 4 THR N N 119.849 . . 15 95 5 ILE H H 8.195 . . 16 95 5 ILE CA C 59.107 . . 17 95 5 ILE CB C 37.981 . . 18 95 5 ILE N N 125.842 . . 19 96 6 PHE H H 9.065 . . 20 96 6 PHE CA C 56.613 . . 21 96 6 PHE CB C 43.233 . . 22 96 6 PHE N N 127.130 . . 23 97 7 VAL H H 9.738 . . 24 97 7 VAL CA C 59.093 . . 25 97 7 VAL CB C 35.784 . . 26 97 7 VAL N N 119.546 . . 27 98 8 ALA H H 9.073 . . 28 98 8 ALA CA C 52.543 . . 29 98 8 ALA CB C 21.428 . . 30 98 8 ALA N N 126.370 . . 31 99 9 LEU H H 9.522 . . 32 99 9 LEU CA C 55.677 . . 33 99 9 LEU CB C 43.239 . . 34 99 9 LEU N N 126.020 . . 35 100 10 TYR H H 7.161 . . 36 100 10 TYR CA C 53.915 . . 37 100 10 TYR CB C 42.940 . . 38 100 10 TYR N N 112.267 . . 39 101 11 ASP H H 8.285 . . 40 101 11 ASP CA C 54.534 . . 41 101 11 ASP CB C 42.141 . . 42 101 11 ASP N N 117.799 . . 43 102 12 TYR H H 8.604 . . 44 102 12 TYR CA C 58.483 . . 45 102 12 TYR CB C 42.459 . . 46 102 12 TYR N N 120.829 . . 47 103 13 GLU H H 7.280 . . 48 103 13 GLU CA C 53.771 . . 49 103 13 GLU CB C 30.922 . . 50 103 13 GLU N N 128.325 . . 51 104 14 ALA H H 8.165 . . 52 104 14 ALA CA C 52.884 . . 53 104 14 ALA CB C 20.267 . . 54 104 14 ALA N N 126.097 . . 55 105 15 ARG H H 9.648 . . 56 105 15 ARG CA C 56.697 . . 57 105 15 ARG CB C 32.513 . . 58 105 15 ARG N N 121.533 . . 59 106 16 THR H H 8.501 . . 60 106 16 THR CA C 59.644 . . 61 106 16 THR CB C 71.953 . . 62 106 16 THR N N 111.927 . . 63 107 17 THR H H 8.190 . . 64 107 17 THR CA C 63.782 . . 65 107 17 THR CB C 68.984 . . 66 107 17 THR N N 110.362 . . 67 108 18 GLU H H 8.187 . . 68 108 18 GLU CA C 56.989 . . 69 108 18 GLU CB C 31.157 . . 70 108 18 GLU N N 118.735 . . 71 109 19 ASP H H 8.090 . . 72 109 19 ASP CA C 52.916 . . 73 109 19 ASP CB C 42.491 . . 74 109 19 ASP N N 119.642 . . 75 110 20 LEU H H 8.298 . . 76 110 20 LEU CA C 54.399 . . 77 110 20 LEU CB C 44.066 . . 78 110 20 LEU N N 120.350 . . 79 111 21 SER H H 7.910 . . 80 111 21 SER CA C 58.282 . . 81 111 21 SER CB C 64.825 . . 82 111 21 SER N N 114.801 . . 83 112 22 PHE H H 8.909 . . 84 112 22 PHE CA C 56.464 . . 85 112 22 PHE CB C 41.567 . . 86 112 22 PHE N N 117.059 . . 87 113 23 LYS H H 8.521 . . 88 113 23 LYS CA C 52.999 . . 89 113 23 LYS CB C 35.472 . . 90 113 23 LYS N N 119.094 . . 91 114 24 LYS H H 9.139 . . 92 114 24 LYS CA C 58.769 . . 93 114 24 LYS CB C 32.863 . . 94 114 24 LYS N N 121.066 . . 95 115 25 GLY H H 8.919 . . 96 115 25 GLY CA C 44.932 . . 97 115 25 GLY N N 114.661 . . 98 116 26 GLU H H 8.269 . . 99 116 26 GLU CA C 58.545 . . 100 116 26 GLU CB C 31.115 . . 101 116 26 GLU N N 123.710 . . 102 117 27 ARG H H 7.775 . . 103 117 27 ARG CA C 55.003 . . 104 117 27 ARG CB C 33.591 . . 105 117 27 ARG N N 119.993 . . 106 118 28 PHE H H 9.293 . . 107 118 28 PHE CA C 57.126 . . 108 118 28 PHE CB C 44.696 . . 109 118 28 PHE N N 117.639 . . 110 119 29 GLN H H 8.930 . . 111 119 29 GLN CA C 54.449 . . 112 119 29 GLN CB C 30.625 . . 113 119 29 GLN N N 119.834 . . 114 120 30 ILE H H 9.243 . . 115 120 30 ILE CA C 59.551 . . 116 120 30 ILE CB C 35.441 . . 117 120 30 ILE N N 126.270 . . 118 121 31 ILE H H 8.703 . . 119 121 31 ILE CA C 61.871 . . 120 121 31 ILE CB C 38.921 . . 121 121 31 ILE N N 127.800 . . 122 122 32 ASN H H 7.750 . . 123 122 32 ASN CA C 53.427 . . 124 122 32 ASN CB C 40.823 . . 125 122 32 ASN N N 116.633 . . 126 123 33 ASN H H 8.342 . . 127 123 33 ASN CA C 52.028 . . 128 123 33 ASN CB C 36.817 . . 129 123 33 ASN N N 123.509 . . 130 124 34 THR H H 7.810 . . 131 124 34 THR CA C 63.745 . . 132 124 34 THR CB C 69.703 . . 133 124 34 THR N N 112.344 . . 134 125 35 GLU H H 8.564 . . 135 125 35 GLU CA C 56.220 . . 136 125 35 GLU CB C 30.333 . . 137 125 35 GLU N N 121.874 . . 138 126 36 GLY H H 8.328 . . 139 126 36 GLY CA C 45.966 . . 140 126 36 GLY N N 108.401 . . 141 127 37 ASP H H 8.513 . . 142 127 37 ASP CA C 55.547 . . 143 127 37 ASP CB C 41.295 . . 144 127 37 ASP N N 118.703 . . 145 128 38 TRP H H 7.739 . . 146 128 38 TRP CA C 55.926 . . 147 128 38 TRP CB C 31.380 . . 148 128 38 TRP N N 120.731 . . 149 129 39 TRP H H 9.143 . . 150 129 39 TRP CA C 52.924 . . 151 129 39 TRP CB C 32.083 . . 152 129 39 TRP N N 124.240 . . 153 130 40 GLU H H 8.793 . . 154 130 40 GLU CA C 56.359 . . 155 130 40 GLU CB C 30.894 . . 156 130 40 GLU N N 123.545 . . 157 131 41 ALA H H 9.316 . . 158 131 41 ALA CA C 51.039 . . 159 131 41 ALA CB C 25.708 . . 160 131 41 ALA N N 131.011 . . 161 132 42 ARG H H 8.929 . . 162 132 42 ARG CA C 54.010 . . 163 132 42 ARG CB C 33.940 . . 164 132 42 ARG N N 118.580 . . 165 133 43 SER H H 8.849 . . 166 133 43 SER CA C 57.793 . . 167 133 43 SER CB C 63.179 . . 168 133 43 SER N N 120.569 . . 169 134 44 ILE H H 8.572 . . 170 134 44 ILE CA C 63.329 . . 171 134 44 ILE CB C 37.404 . . 172 134 44 ILE N N 131.491 . . 173 135 45 ALA H H 8.148 . . 174 135 45 ALA CA C 54.826 . . 175 135 45 ALA CB C 19.443 . . 176 135 45 ALA N N 121.640 . . 177 136 46 THR H H 7.912 . . 178 136 46 THR CA C 61.473 . . 179 136 46 THR CB C 71.430 . . 180 136 46 THR N N 103.545 . . 181 137 47 GLY H H 8.182 . . 182 137 47 GLY CA C 45.877 . . 183 137 47 GLY N N 112.085 . . 184 138 48 LYS H H 7.836 . . 185 138 48 LYS CA C 56.795 . . 186 138 48 LYS CB C 33.671 . . 187 138 48 LYS N N 120.688 . . 188 139 49 ASN H H 8.381 . . 189 139 49 ASN CA C 51.617 . . 190 139 49 ASN CB C 41.845 . . 191 139 49 ASN N N 118.470 . . 192 140 50 GLY H H 8.842 . . 193 140 50 GLY CA C 45.670 . . 194 140 50 GLY N N 108.958 . . 195 141 51 TYR H H 8.583 . . 196 141 51 TYR CA C 58.394 . . 197 141 51 TYR CB C 40.422 . . 198 141 51 TYR N N 119.043 . . 199 142 52 ILE H H 9.238 . . 200 142 52 ILE CA C 57.402 . . 201 142 52 ILE CB C 40.184 . . 202 142 52 ILE N N 112.619 . . 203 143 53 PRO CA C 61.073 . . 204 143 53 PRO CB C 30.051 . . 205 144 54 SER H H 7.699 . . 206 144 54 SER CA C 60.748 . . 207 144 54 SER N N 121.441 . . 208 145 55 ASN H H 8.049 . . 209 145 55 ASN CA C 53.490 . . 210 145 55 ASN CB C 36.628 . . 211 145 55 ASN N N 115.004 . . 212 146 56 TYR H H 7.804 . . 213 146 56 TYR CA C 58.579 . . 214 146 56 TYR CB C 39.516 . . 215 146 56 TYR N N 119.114 . . 216 147 57 VAL H H 7.144 . . 217 147 57 VAL CA C 58.453 . . 218 147 57 VAL CB C 36.938 . . 219 147 57 VAL N N 109.037 . . 220 148 58 ALA H H 8.814 . . 221 148 58 ALA CA C 49.963 . . 222 148 58 ALA CB C 21.509 . . 223 148 58 ALA N N 122.135 . . 224 149 59 PRO CA C 63.399 . . 225 149 59 PRO CB C 31.826 . . 226 150 60 ALA H H 8.387 . . 227 150 60 ALA CA C 52.214 . . 228 150 60 ALA CB C 19.650 . . 229 150 60 ALA N N 125.607 . . 230 151 61 ASP H H 8.346 . . 231 151 61 ASP CA C 54.495 . . 232 151 61 ASP CB C 41.316 . . 233 151 61 ASP N N 119.975 . . 234 152 62 SER H H 7.748 . . 235 152 62 SER CA C 59.922 . . 236 152 62 SER CB C 64.857 . . 237 152 62 SER N N 120.052 . . stop_ save_