data_27338 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; CALPDZ ; _BMRB_accession_number 27338 _BMRB_flat_file_name bmr27338.str _Entry_type original _Submission_date 2017-12-09 _Accession_date 2017-12-09 _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 Zhao Yu . . 2 Pellegrini Maria . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 81 "13C chemical shifts" 80 "15N chemical shifts" 81 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-07-13 update BMRB 'update entry citation' 2018-03-08 original author 'original release' stop_ _Original_release_date 2017-12-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Cysteine modification reveals an allosteric inhibitory site on the CAL PDZ domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29472314 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhao Yu . . 2 Cushing Patrick R. . 3 Smithson David C. . 4 Pellegrini Maria . . 5 Pletnev Alexandre A. . 6 Al-Ayyoubi Sahar . . 7 Grassetti Andrew V. . 8 Gerber Scott A. . 9 Guy 'R Kiplin' K. . 10 Madden Dean R. . stop_ _Journal_abbreviation 'Biosci. Rep.' _Journal_name_full 'Bioscience reports' _Journal_volume 38 _Journal_issue 4 _Journal_ISSN 1573-4935 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first BSR20180231 _Page_last BSR20180231 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CAL PDZ' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CAL PDZ' $CAL_PDZ 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_CAL_PDZ _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CAL_PDZ _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 87 _Mol_residue_sequence ; GPIRKVLLLKEDHEGLGISI TGGKEHGVPILISEIHPGQP ADRCGGLHVGDAILAVNGVN LRDTKHKEAVTILSQQRGEI EFEVVYV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 277 GLY 2 278 PRO 3 279 ILE 4 280 ARG 5 281 LYS 6 282 VAL 7 283 LEU 8 284 LEU 9 285 LEU 10 286 LYS 11 287 GLU 12 288 ASP 13 289 HIS 14 290 GLU 15 291 GLY 16 292 LEU 17 293 GLY 18 294 ILE 19 295 SER 20 296 ILE 21 297 THR 22 298 GLY 23 299 GLY 24 300 LYS 25 301 GLU 26 302 HIS 27 303 GLY 28 304 VAL 29 305 PRO 30 306 ILE 31 307 LEU 32 308 ILE 33 309 SER 34 310 GLU 35 311 ILE 36 312 HIS 37 313 PRO 38 314 GLY 39 315 GLN 40 316 PRO 41 317 ALA 42 318 ASP 43 319 ARG 44 320 CYS 45 321 GLY 46 322 GLY 47 323 LEU 48 324 HIS 49 325 VAL 50 326 GLY 51 327 ASP 52 328 ALA 53 329 ILE 54 330 LEU 55 331 ALA 56 332 VAL 57 333 ASN 58 334 GLY 59 335 VAL 60 336 ASN 61 337 LEU 62 338 ARG 63 339 ASP 64 340 THR 65 341 LYS 66 342 HIS 67 343 LYS 68 344 GLU 69 345 ALA 70 346 VAL 71 347 THR 72 348 ILE 73 349 LEU 74 350 SER 75 351 GLN 76 352 GLN 77 353 ARG 78 354 GLY 79 355 GLU 80 356 ILE 81 357 GLU 82 358 PHE 83 359 GLU 84 360 VAL 85 361 VAL 86 362 TYR 87 363 VAL 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 $CAL_PDZ 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 $CAL_PDZ 'recombinant technology' . Escherichia coli . pet16B 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 $CAL_PDZ 755 uM '[U-100% 13C; U-100% 15N]' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N 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' 50 . mM pH 6.8 . 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 C 13 protons ppm 4.7 internal indirect . . . 0.251449530 water H 1 protons ppm 4.7 internal direct . . . 1.0 water N 15 protons ppm 4.7 internal indirect . . . 0.101329118 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 '3D HNCA' 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 'CAL PDZ' _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 1 278 3 ILE H H 8.202 0.020 1 2 278 3 ILE CA C 59.607 0.3 1 3 278 3 ILE N N 121.564 0.3 1 4 279 4 ARG H H 9.315 0.020 1 5 279 4 ARG CA C 51.928 0.3 1 6 279 4 ARG N N 127.662 0.3 1 7 280 5 LYS H H 8.223 0.020 1 8 280 5 LYS CA C 52.251 0.3 1 9 280 5 LYS N N 120.787 0.3 1 10 281 6 VAL H H 9.033 0.020 1 11 281 6 VAL CA C 58.463 0.3 1 12 281 6 VAL N N 125.777 0.3 1 13 282 7 LEU H H 8.436 0.020 1 14 282 7 LEU CA C 50.958 0.3 1 15 282 7 LEU N N 128.662 0.3 1 16 283 8 LEU H H 9.095 0.020 1 17 283 8 LEU CA C 51.605 0.3 1 18 283 8 LEU N N 127.232 0.3 1 19 284 9 LEU H H 7.959 0.020 1 20 284 9 LEU CA C 51.200 0.3 1 21 284 9 LEU N N 125.505 0.3 1 22 285 10 LYS H H 8.294 0.020 1 23 285 10 LYS CA C 51.320 0.3 1 24 285 10 LYS N N 124.129 0.3 1 25 286 11 GLU H H 9.504 0.020 1 26 286 11 GLU CA C 53.011 0.3 1 27 286 11 GLU N N 126.304 0.3 1 28 287 12 ASP H H 9.195 0.020 1 29 287 12 ASP CA C 55.150 0.3 1 30 287 12 ASP N N 122.080 0.3 1 31 288 13 HIS H H 7.644 0.020 1 32 288 13 HIS CA C 53.304 0.3 1 33 288 13 HIS N N 112.171 0.3 1 34 289 14 GLU H H 7.089 0.020 1 35 289 14 GLU CA C 52.113 0.3 1 36 289 14 GLU N N 120.272 0.3 1 37 290 15 GLY H H 8.263 0.020 1 38 290 15 GLY CA C 40.950 0.3 1 39 290 15 GLY N N 108.699 0.3 1 40 291 16 LEU H H 8.115 0.020 1 41 291 16 LEU CA C 54.296 0.3 1 42 291 16 LEU N N 115.170 0.3 1 43 292 17 GLY H H 8.353 0.020 1 44 292 17 GLY CA C 43.279 0.3 1 45 292 17 GLY N N 101.395 0.3 1 46 293 18 ILE H H 7.105 0.020 1 47 293 18 ILE CA C 56.131 0.3 1 48 293 18 ILE N N 113.238 0.3 1 49 294 19 SER H H 8.136 0.020 1 50 294 19 SER CA C 54.495 0.3 1 51 294 19 SER N N 118.833 0.3 1 52 295 20 ILE H H 8.673 0.020 1 53 295 20 ILE CA C 55.933 0.3 1 54 295 20 ILE N N 116.632 0.3 1 55 296 21 THR H H 9.203 0.020 1 56 296 21 THR CA C 56.479 0.3 1 57 296 21 THR N N 115.949 0.3 1 58 297 22 GLY H H 8.014 0.020 1 59 297 22 GLY CA C 42.228 0.3 1 60 297 22 GLY N N 107.454 0.3 1 61 298 23 GLY H H 7.082 0.020 1 62 298 23 GLY CA C 41.097 0.3 1 63 298 23 GLY N N 106.750 0.3 1 64 299 24 LYS H H 7.936 0.020 1 65 299 24 LYS CA C 56.537 0.3 1 66 299 24 LYS N N 120.619 0.3 1 67 301 26 HIS H H 7.900 0.020 1 68 301 26 HIS CA C 52.411 0.3 1 69 301 26 HIS N N 118.052 0.3 1 70 302 27 GLY H H 7.838 0.020 1 71 302 27 GLY CA C 43.441 0.3 1 72 302 27 GLY N N 107.998 0.3 1 73 303 28 VAL H H 7.056 0.020 1 74 303 28 VAL CA C 55.482 0.3 1 75 303 28 VAL N N 112.311 0.3 1 76 305 30 ILE H H 7.991 0.020 1 77 305 30 ILE CA C 56.181 0.3 1 78 305 30 ILE N N 118.434 0.3 1 79 306 31 LEU H H 8.318 0.020 1 80 306 31 LEU CA C 49.988 0.3 1 81 306 31 LEU N N 129.108 0.3 1 82 307 32 ILE H H 8.721 0.020 1 83 307 32 ILE CA C 60.497 0.3 1 84 307 32 ILE N N 119.821 0.3 1 85 308 33 SER H H 9.250 0.020 1 86 308 33 SER CA C 55.565 0.3 1 87 308 33 SER N N 125.908 0.3 1 88 309 34 GLU H H 7.201 0.020 1 89 309 34 GLU CA C 53.602 0.3 1 90 309 34 GLU N N 120.069 0.3 1 91 310 35 ILE H H 8.406 0.020 1 92 310 35 ILE CA C 56.033 0.3 1 93 310 35 ILE N N 123.638 0.3 1 94 311 36 HIS H H 7.719 0.020 1 95 311 36 HIS CA C 51.103 0.3 1 96 311 36 HIS N N 128.191 0.3 1 97 313 38 GLY H H 10.397 0.020 1 98 313 38 GLY CA C 42.794 0.3 1 99 313 38 GLY N N 113.273 0.3 1 100 314 39 GLN H H 6.999 0.020 1 101 314 39 GLN CA C 52.780 0.3 1 102 314 39 GLN N N 120.406 0.3 1 103 316 41 ALA H H 7.516 0.020 1 104 316 41 ALA CA C 52.213 0.3 1 105 316 41 ALA N N 118.307 0.3 1 106 317 42 ASP H H 8.734 0.020 1 107 317 42 ASP CA C 53.899 0.3 1 108 317 42 ASP N N 122.529 0.3 1 109 318 43 ARG H H 7.974 0.020 1 110 318 43 ARG CA C 56.653 0.3 1 111 318 43 ARG N N 115.108 0.3 1 112 319 44 CYS H H 7.588 0.020 1 113 319 44 CYS CA C 56.858 0.3 1 114 319 44 CYS N N 113.286 0.3 1 115 320 45 GLY H H 7.227 0.020 1 116 320 45 GLY CA C 43.706 0.3 1 117 320 45 GLY N N 109.228 0.3 1 118 321 46 GLY H H 7.533 0.020 1 119 321 46 GLY CA C 41.986 0.3 1 120 321 46 GLY N N 105.866 0.3 1 121 322 47 LEU H H 7.335 0.020 1 122 322 47 LEU CA C 49.782 0.3 1 123 322 47 LEU N N 118.863 0.3 1 124 323 48 HIS H H 8.966 0.020 1 125 323 48 HIS CA C 50.473 0.3 1 126 323 48 HIS N N 119.150 0.3 1 127 324 49 VAL H H 8.540 0.020 1 128 324 49 VAL CA C 62.730 0.3 1 129 324 49 VAL N N 122.159 0.3 1 130 325 50 GLY H H 8.868 0.020 1 131 325 50 GLY CA C 41.773 0.3 1 132 325 50 GLY N N 116.136 0.3 1 133 326 51 ASP H H 7.874 0.020 1 134 326 51 ASP CA C 52.709 0.3 1 135 326 51 ASP N N 120.379 0.3 1 136 327 52 ALA H H 8.933 0.020 1 137 327 52 ALA CA C 47.159 0.3 1 138 327 52 ALA N N 123.245 0.3 1 139 328 53 ILE H H 8.537 0.020 1 140 328 53 ILE CA C 58.315 0.3 1 141 328 53 ILE N N 119.648 0.3 1 142 329 54 LEU H H 8.957 0.020 1 143 329 54 LEU CA C 52.979 0.3 1 144 329 54 LEU N N 126.553 0.3 1 145 330 55 ALA H H 7.706 0.020 1 146 330 55 ALA CA C 49.087 0.3 1 147 330 55 ALA N N 116.902 0.3 1 148 331 56 VAL H H 8.088 0.020 1 149 331 56 VAL CA C 55.808 0.3 1 150 331 56 VAL N N 115.944 0.3 1 151 332 57 ASN H H 9.660 0.020 1 152 332 57 ASN CA C 50.640 0.3 1 153 332 57 ASN N N 127.031 0.3 1 154 333 58 GLY H H 8.788 0.020 1 155 333 58 GLY CA C 42.552 0.3 1 156 333 58 GLY N N 102.931 0.3 1 157 334 59 VAL H H 8.373 0.020 1 158 334 59 VAL CA C 59.849 0.3 1 159 334 59 VAL N N 125.348 0.3 1 160 335 60 ASN H H 8.415 0.020 1 161 335 60 ASN CA C 51.369 0.3 1 162 335 60 ASN N N 125.911 0.3 1 163 336 61 LEU H H 8.914 0.020 1 164 336 61 LEU CA C 51.419 0.3 1 165 336 61 LEU N N 127.043 0.3 1 166 337 62 ARG H H 8.246 0.020 1 167 337 62 ARG CA C 56.050 0.3 1 168 337 62 ARG N N 123.292 0.3 1 169 338 63 ASP H H 8.604 0.020 1 170 338 63 ASP CA C 50.873 0.3 1 171 338 63 ASP N N 117.925 0.3 1 172 339 64 THR H H 7.204 0.020 1 173 339 64 THR CA C 59.364 0.3 1 174 339 64 THR N N 111.693 0.3 1 175 340 65 LYS H H 8.979 0.020 1 176 340 65 LYS CA C 54.098 0.3 1 177 340 65 LYS N N 125.478 0.3 1 178 341 66 HIS H H 10.185 0.020 1 179 341 66 HIS CA C 60.150 0.3 1 180 341 66 HIS N N 124.556 0.3 1 181 342 67 LYS H H 9.379 0.020 1 182 342 67 LYS CA C 56.858 0.3 1 183 342 67 LYS N N 115.628 0.3 1 184 343 68 GLU H H 6.866 0.020 1 185 343 68 GLU CA C 55.983 0.3 1 186 343 68 GLU N N 118.459 0.3 1 187 344 69 ALA H H 8.045 0.020 1 188 344 69 ALA CA C 52.655 0.3 1 189 344 69 ALA N N 122.263 0.3 1 190 345 70 VAL H H 8.069 0.020 1 191 345 70 VAL CA C 64.516 0.3 1 192 345 70 VAL N N 117.570 0.3 1 193 346 71 THR H H 7.721 0.020 1 194 346 71 THR CA C 64.317 0.3 1 195 346 71 THR N N 117.709 0.3 1 196 347 72 ILE H H 8.189 0.020 1 197 347 72 ILE CA C 63.001 0.3 1 198 347 72 ILE N N 123.304 0.3 1 199 348 73 LEU H H 8.661 0.020 1 200 348 73 LEU CA C 56.330 0.3 1 201 348 73 LEU N N 120.362 0.3 1 202 349 74 SER H H 7.884 0.020 1 203 349 74 SER CA C 58.152 0.3 1 204 349 74 SER N N 113.133 0.3 1 205 350 75 GLN H H 7.282 0.020 1 206 350 75 GLN CA C 53.006 0.3 1 207 350 75 GLN N N 118.510 0.3 1 208 351 76 GLN H H 7.016 0.020 1 209 351 76 GLN CA C 51.847 0.3 1 210 351 76 GLN N N 116.116 0.3 1 211 352 77 ARG H H 8.705 0.020 1 212 352 77 ARG CA C 52.163 0.3 1 213 352 77 ARG N N 121.916 0.3 1 214 353 78 GLY H H 8.339 0.020 1 215 353 78 GLY CA C 43.683 0.3 1 216 353 78 GLY N N 109.938 0.3 1 217 354 79 GLU H H 8.174 0.020 1 218 354 79 GLU CA C 53.254 0.3 1 219 354 79 GLU N N 126.014 0.3 1 220 355 80 ILE H H 9.080 0.020 1 221 355 80 ILE CA C 57.909 0.3 1 222 355 80 ILE N N 129.149 0.3 1 223 356 81 GLU H H 8.308 0.020 1 224 356 81 GLU CA C 52.090 0.3 1 225 356 81 GLU N N 127.239 0.3 1 226 357 82 PHE H H 9.713 0.020 1 227 357 82 PHE N N 128.073 0.3 1 228 358 83 GLU H H 8.407 0.020 1 229 358 83 GLU CA C 53.254 0.3 1 230 358 83 GLU N N 123.598 0.3 1 231 359 84 VAL H H 8.942 0.020 1 232 359 84 VAL CA C 55.388 0.3 1 233 359 84 VAL N N 118.122 0.3 1 234 360 85 VAL H H 8.454 0.020 1 235 360 85 VAL CA C 57.670 0.3 1 236 360 85 VAL N N 117.414 0.3 1 237 361 86 TYR H H 8.694 0.020 1 238 361 86 TYR CA C 54.991 0.3 1 239 361 86 TYR N N 129.802 0.3 1 240 362 87 VAL H H 7.144 0.020 1 241 362 87 VAL CA C 61.986 0.3 1 242 362 87 VAL N N 130.408 0.3 1 stop_ save_