data_51736 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51736 _Entry.Title ; SR142948A bound enNTS1DM4 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-12-13 _Entry.Accession_date 2022-12-13 _Entry.Last_release_date 2022-12-14 _Entry.Original_release_date 2022-12-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Fabian Bumbak . . . 0000-0003-2739-8197 51736 2 Joshua Ziarek . J. . 0000-0002-3740-9999 51736 3 Scott Robson . A. . . 51736 4 Hongwei Wu . . . . 51736 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Indiana University' . 51736 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51736 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 5 51736 '1H chemical shifts' 15 51736 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2023-02-20 2022-12-13 update BMRB 'update entry citation' 51736 1 . . 2022-12-30 2022-12-13 original author 'original release' 51736 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51728 'Apo-state enNTS1DM4' 51736 BMRB 51735 'NT8-13 bound enNTS1DM4' 51736 BMRB 51737 'ML314 bound enNTS1DM4' 51736 BMRB 51738 'NT8-13 & ML314 bound enNTS1DM4' 51736 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51736 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36680775 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Ligands selectively tune the local and global motions of neurotensin receptor 1 (NTS1) ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Cell Rep.' _Citation.Journal_name_full 'Cell reports' _Citation.Journal_volume 42 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2211-1247 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 112015 _Citation.Page_last 112015 _Citation.Year 2023 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Fabian Bumbak . . . . 51736 1 2 Miquel Pons . . . . 51736 1 3 Asuka Inoue . . . . 51736 1 4 'Juan Carlos' Paniagua . . . . 51736 1 5 Fei Yan . . . . 51736 1 6 Hongwei Wu . . . . 51736 1 7 Scott Robson . A. . . 51736 1 8 Ross Bathgate . A.D. . . 51736 1 9 Daniel Scott . J. . . 51736 1 10 Paul Gooley . R. . . 51736 1 11 Joshua Ziarek . J. . . 51736 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'G protein-coupled receptors (GPCRs)' 51736 1 NMR 51736 1 'allosteric modulator' 51736 1 allostery 51736 1 'biased agonist' 51736 1 'conformational selection' 51736 1 'density functional theory (DFT)' 51736 1 dynamics 51736 1 methionine 51736 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51736 _Assembly.ID 1 _Assembly.Name 'enNTS1DM4 SR142948A bound' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details '1 ligand for SR142948A' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 enNTS1DM4 1 $entity_1 . . yes native no no . . . 51736 1 2 SR142948A 2 $entity_Q6N . . no native no no . . . 51736 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 104 104 SG . 1 . 1 CYS 187 187 SG . . . 142 CYS SG . . . 225 CYS SG 51736 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51736 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPGSTSESDTAGPNSDLDVN TDIYSKVLVTAIYLALFVVG TVGNGVTLFTLARKKSLQSL QSRVDYYLGSLALSSLLILL FALPVDVYNFIWVHHPWAFG DAGCKGYYFLREACTYATAL NVVSLSVERYLAICHPFKAK TLLSRSRTKKFISAIWLASA LLSLPMLFTMGLQNLSGDGT HPGGLVCTPIVDTATLRVVI QLNTFMSFLFPMLVASILNT VIARRLTVLVHQAAEQARVS TVGTHNGLEHSTFNVTIEPG RVQALRRGVLVLRAVVIAFV VCWLPYHVRRLMFVYISDEQ WTTALFDFYHYFYMLSNALV YVSAAINPILYNLVSANFRQ VFLSTLASLSPGWRHRRKKR PTFSRKPNSVSSNHAFSTAS GLNDIFEAQKIEWHEGSGLE VLFQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Thermostabilized rat neurotensin receptor 1 variant starts with the first T (T43) and ends with T416 (truncated). The protein contains a C-terminal Avi-tag and remnants of a 3C-protease cleavage tag (ASGLNDIFEAQKIEWHEGSGLEVLFQ). The N-terminal four residues (GPGS) are remnants of a 3C-protease cleavage site and a short, flexible GS sequence. ; _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 404 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation ; S83G, A86L, T101R, H103D, H105Y, D113S, L119F, M121L, E124D, L125V, R143K, D150E, A161V, M181L, A201S, R213L, V234L, K235R, V240L, I253A, N262R, K263R, M267L, G275A, C278S, M293L, H305R, C332V, F342A, T354S, F358V, S362A, C386S, C388S, M408V. ; _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 44889.10 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 39 GLY . 51736 1 2 40 PRO . 51736 1 3 41 GLY . 51736 1 4 42 SER . 51736 1 5 43 THR . 51736 1 6 44 SER . 51736 1 7 45 GLU . 51736 1 8 46 SER . 51736 1 9 47 ASP . 51736 1 10 48 THR . 51736 1 11 49 ALA . 51736 1 12 50 GLY . 51736 1 13 51 PRO . 51736 1 14 52 ASN . 51736 1 15 53 SER . 51736 1 16 54 ASP . 51736 1 17 55 LEU . 51736 1 18 56 ASP . 51736 1 19 57 VAL . 51736 1 20 58 ASN . 51736 1 21 59 THR . 51736 1 22 60 ASP . 51736 1 23 61 ILE . 51736 1 24 62 TYR . 51736 1 25 63 SER . 51736 1 26 64 LYS . 51736 1 27 65 VAL . 51736 1 28 66 LEU . 51736 1 29 67 VAL . 51736 1 30 68 THR . 51736 1 31 69 ALA . 51736 1 32 70 ILE . 51736 1 33 71 TYR . 51736 1 34 72 LEU . 51736 1 35 73 ALA . 51736 1 36 74 LEU . 51736 1 37 75 PHE . 51736 1 38 76 VAL . 51736 1 39 77 VAL . 51736 1 40 78 GLY . 51736 1 41 79 THR . 51736 1 42 80 VAL . 51736 1 43 81 GLY . 51736 1 44 82 ASN . 51736 1 45 83 GLY . 51736 1 46 84 VAL . 51736 1 47 85 THR . 51736 1 48 86 LEU . 51736 1 49 87 PHE . 51736 1 50 88 THR . 51736 1 51 89 LEU . 51736 1 52 90 ALA . 51736 1 53 91 ARG . 51736 1 54 92 LYS . 51736 1 55 93 LYS . 51736 1 56 94 SER . 51736 1 57 95 LEU . 51736 1 58 96 GLN . 51736 1 59 97 SER . 51736 1 60 98 LEU . 51736 1 61 99 GLN . 51736 1 62 100 SER . 51736 1 63 101 ARG . 51736 1 64 102 VAL . 51736 1 65 103 ASP . 51736 1 66 104 TYR . 51736 1 67 105 TYR . 51736 1 68 106 LEU . 51736 1 69 107 GLY . 51736 1 70 108 SER . 51736 1 71 109 LEU . 51736 1 72 110 ALA . 51736 1 73 111 LEU . 51736 1 74 112 SER . 51736 1 75 113 SER . 51736 1 76 114 LEU . 51736 1 77 115 LEU . 51736 1 78 116 ILE . 51736 1 79 117 LEU . 51736 1 80 118 LEU . 51736 1 81 119 PHE . 51736 1 82 120 ALA . 51736 1 83 121 LEU . 51736 1 84 122 PRO . 51736 1 85 123 VAL . 51736 1 86 124 ASP . 51736 1 87 125 VAL . 51736 1 88 126 TYR . 51736 1 89 127 ASN . 51736 1 90 128 PHE . 51736 1 91 129 ILE . 51736 1 92 130 TRP . 51736 1 93 131 VAL . 51736 1 94 132 HIS . 51736 1 95 133 HIS . 51736 1 96 134 PRO . 51736 1 97 135 TRP . 51736 1 98 136 ALA . 51736 1 99 137 PHE . 51736 1 100 138 GLY . 51736 1 101 139 ASP . 51736 1 102 140 ALA . 51736 1 103 141 GLY . 51736 1 104 142 CYS . 51736 1 105 143 LYS . 51736 1 106 144 GLY . 51736 1 107 145 TYR . 51736 1 108 146 TYR . 51736 1 109 147 PHE . 51736 1 110 148 LEU . 51736 1 111 149 ARG . 51736 1 112 150 GLU . 51736 1 113 151 ALA . 51736 1 114 152 CYS . 51736 1 115 153 THR . 51736 1 116 154 TYR . 51736 1 117 155 ALA . 51736 1 118 156 THR . 51736 1 119 157 ALA . 51736 1 120 158 LEU . 51736 1 121 159 ASN . 51736 1 122 160 VAL . 51736 1 123 161 VAL . 51736 1 124 162 SER . 51736 1 125 163 LEU . 51736 1 126 164 SER . 51736 1 127 165 VAL . 51736 1 128 166 GLU . 51736 1 129 167 ARG . 51736 1 130 168 TYR . 51736 1 131 169 LEU . 51736 1 132 170 ALA . 51736 1 133 171 ILE . 51736 1 134 172 CYS . 51736 1 135 173 HIS . 51736 1 136 174 PRO . 51736 1 137 175 PHE . 51736 1 138 176 LYS . 51736 1 139 177 ALA . 51736 1 140 178 LYS . 51736 1 141 179 THR . 51736 1 142 180 LEU . 51736 1 143 181 LEU . 51736 1 144 182 SER . 51736 1 145 183 ARG . 51736 1 146 184 SER . 51736 1 147 185 ARG . 51736 1 148 186 THR . 51736 1 149 187 LYS . 51736 1 150 188 LYS . 51736 1 151 189 PHE . 51736 1 152 190 ILE . 51736 1 153 191 SER . 51736 1 154 192 ALA . 51736 1 155 193 ILE . 51736 1 156 194 TRP . 51736 1 157 195 LEU . 51736 1 158 196 ALA . 51736 1 159 197 SER . 51736 1 160 198 ALA . 51736 1 161 199 LEU . 51736 1 162 200 LEU . 51736 1 163 201 SER . 51736 1 164 202 LEU . 51736 1 165 203 PRO . 51736 1 166 204 MET . 51736 1 167 205 LEU . 51736 1 168 206 PHE . 51736 1 169 207 THR . 51736 1 170 208 MET . 51736 1 171 209 GLY . 51736 1 172 210 LEU . 51736 1 173 211 GLN . 51736 1 174 212 ASN . 51736 1 175 213 LEU . 51736 1 176 214 SER . 51736 1 177 215 GLY . 51736 1 178 216 ASP . 51736 1 179 217 GLY . 51736 1 180 218 THR . 51736 1 181 219 HIS . 51736 1 182 220 PRO . 51736 1 183 221 GLY . 51736 1 184 222 GLY . 51736 1 185 223 LEU . 51736 1 186 224 VAL . 51736 1 187 225 CYS . 51736 1 188 226 THR . 51736 1 189 227 PRO . 51736 1 190 228 ILE . 51736 1 191 229 VAL . 51736 1 192 230 ASP . 51736 1 193 231 THR . 51736 1 194 232 ALA . 51736 1 195 233 THR . 51736 1 196 234 LEU . 51736 1 197 235 ARG . 51736 1 198 236 VAL . 51736 1 199 237 VAL . 51736 1 200 238 ILE . 51736 1 201 239 GLN . 51736 1 202 240 LEU . 51736 1 203 241 ASN . 51736 1 204 242 THR . 51736 1 205 243 PHE . 51736 1 206 244 MET . 51736 1 207 245 SER . 51736 1 208 246 PHE . 51736 1 209 247 LEU . 51736 1 210 248 PHE . 51736 1 211 249 PRO . 51736 1 212 250 MET . 51736 1 213 251 LEU . 51736 1 214 252 VAL . 51736 1 215 253 ALA . 51736 1 216 254 SER . 51736 1 217 255 ILE . 51736 1 218 256 LEU . 51736 1 219 257 ASN . 51736 1 220 258 THR . 51736 1 221 259 VAL . 51736 1 222 260 ILE . 51736 1 223 261 ALA . 51736 1 224 262 ARG . 51736 1 225 263 ARG . 51736 1 226 264 LEU . 51736 1 227 265 THR . 51736 1 228 266 VAL . 51736 1 229 267 LEU . 51736 1 230 268 VAL . 51736 1 231 269 HIS . 51736 1 232 270 GLN . 51736 1 233 271 ALA . 51736 1 234 272 ALA . 51736 1 235 273 GLU . 51736 1 236 274 GLN . 51736 1 237 275 ALA . 51736 1 238 276 ARG . 51736 1 239 277 VAL . 51736 1 240 278 SER . 51736 1 241 279 THR . 51736 1 242 280 VAL . 51736 1 243 281 GLY . 51736 1 244 282 THR . 51736 1 245 283 HIS . 51736 1 246 284 ASN . 51736 1 247 285 GLY . 51736 1 248 286 LEU . 51736 1 249 287 GLU . 51736 1 250 288 HIS . 51736 1 251 289 SER . 51736 1 252 290 THR . 51736 1 253 291 PHE . 51736 1 254 292 ASN . 51736 1 255 293 VAL . 51736 1 256 294 THR . 51736 1 257 295 ILE . 51736 1 258 296 GLU . 51736 1 259 297 PRO . 51736 1 260 298 GLY . 51736 1 261 299 ARG . 51736 1 262 300 VAL . 51736 1 263 301 GLN . 51736 1 264 302 ALA . 51736 1 265 303 LEU . 51736 1 266 304 ARG . 51736 1 267 305 ARG . 51736 1 268 306 GLY . 51736 1 269 307 VAL . 51736 1 270 308 LEU . 51736 1 271 309 VAL . 51736 1 272 310 LEU . 51736 1 273 311 ARG . 51736 1 274 312 ALA . 51736 1 275 313 VAL . 51736 1 276 314 VAL . 51736 1 277 315 ILE . 51736 1 278 316 ALA . 51736 1 279 317 PHE . 51736 1 280 318 VAL . 51736 1 281 319 VAL . 51736 1 282 320 CYS . 51736 1 283 321 TRP . 51736 1 284 322 LEU . 51736 1 285 323 PRO . 51736 1 286 324 TYR . 51736 1 287 325 HIS . 51736 1 288 326 VAL . 51736 1 289 327 ARG . 51736 1 290 328 ARG . 51736 1 291 329 LEU . 51736 1 292 330 MET . 51736 1 293 331 PHE . 51736 1 294 332 VAL . 51736 1 295 333 TYR . 51736 1 296 334 ILE . 51736 1 297 335 SER . 51736 1 298 336 ASP . 51736 1 299 337 GLU . 51736 1 300 338 GLN . 51736 1 301 339 TRP . 51736 1 302 340 THR . 51736 1 303 341 THR . 51736 1 304 342 ALA . 51736 1 305 343 LEU . 51736 1 306 344 PHE . 51736 1 307 345 ASP . 51736 1 308 346 PHE . 51736 1 309 347 TYR . 51736 1 310 348 HIS . 51736 1 311 349 TYR . 51736 1 312 350 PHE . 51736 1 313 351 TYR . 51736 1 314 352 MET . 51736 1 315 353 LEU . 51736 1 316 354 SER . 51736 1 317 355 ASN . 51736 1 318 356 ALA . 51736 1 319 357 LEU . 51736 1 320 358 VAL . 51736 1 321 359 TYR . 51736 1 322 360 VAL . 51736 1 323 361 SER . 51736 1 324 362 ALA . 51736 1 325 363 ALA . 51736 1 326 364 ILE . 51736 1 327 365 ASN . 51736 1 328 366 PRO . 51736 1 329 367 ILE . 51736 1 330 368 LEU . 51736 1 331 369 TYR . 51736 1 332 370 ASN . 51736 1 333 371 LEU . 51736 1 334 372 VAL . 51736 1 335 373 SER . 51736 1 336 374 ALA . 51736 1 337 375 ASN . 51736 1 338 376 PHE . 51736 1 339 377 ARG . 51736 1 340 378 GLN . 51736 1 341 379 VAL . 51736 1 342 380 PHE . 51736 1 343 381 LEU . 51736 1 344 382 SER . 51736 1 345 383 THR . 51736 1 346 384 LEU . 51736 1 347 385 ALA . 51736 1 348 386 SER . 51736 1 349 387 LEU . 51736 1 350 388 SER . 51736 1 351 389 PRO . 51736 1 352 390 GLY . 51736 1 353 391 TRP . 51736 1 354 392 ARG . 51736 1 355 393 HIS . 51736 1 356 394 ARG . 51736 1 357 395 ARG . 51736 1 358 396 LYS . 51736 1 359 397 LYS . 51736 1 360 398 ARG . 51736 1 361 399 PRO . 51736 1 362 400 THR . 51736 1 363 401 PHE . 51736 1 364 402 SER . 51736 1 365 403 ARG . 51736 1 366 404 LYS . 51736 1 367 405 PRO . 51736 1 368 406 ASN . 51736 1 369 407 SER . 51736 1 370 408 VAL . 51736 1 371 409 SER . 51736 1 372 410 SER . 51736 1 373 411 ASN . 51736 1 374 412 HIS . 51736 1 375 413 ALA . 51736 1 376 414 PHE . 51736 1 377 415 SER . 51736 1 378 416 THR . 51736 1 379 417 ALA . 51736 1 380 418 SER . 51736 1 381 419 GLY . 51736 1 382 420 LEU . 51736 1 383 421 ASN . 51736 1 384 422 ASP . 51736 1 385 423 ILE . 51736 1 386 424 PHE . 51736 1 387 425 GLU . 51736 1 388 426 ALA . 51736 1 389 427 GLN . 51736 1 390 428 LYS . 51736 1 391 429 ILE . 51736 1 392 430 GLU . 51736 1 393 431 TRP . 51736 1 394 432 HIS . 51736 1 395 433 GLU . 51736 1 396 434 GLY . 51736 1 397 435 SER . 51736 1 398 436 GLY . 51736 1 399 437 LEU . 51736 1 400 438 GLU . 51736 1 401 439 VAL . 51736 1 402 440 LEU . 51736 1 403 441 PHE . 51736 1 404 442 GLN . 51736 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 51736 1 . PRO 2 2 51736 1 . GLY 3 3 51736 1 . SER 4 4 51736 1 . THR 5 5 51736 1 . SER 6 6 51736 1 . GLU 7 7 51736 1 . SER 8 8 51736 1 . ASP 9 9 51736 1 . THR 10 10 51736 1 . ALA 11 11 51736 1 . GLY 12 12 51736 1 . PRO 13 13 51736 1 . ASN 14 14 51736 1 . SER 15 15 51736 1 . ASP 16 16 51736 1 . LEU 17 17 51736 1 . ASP 18 18 51736 1 . VAL 19 19 51736 1 . ASN 20 20 51736 1 . THR 21 21 51736 1 . ASP 22 22 51736 1 . ILE 23 23 51736 1 . TYR 24 24 51736 1 . SER 25 25 51736 1 . LYS 26 26 51736 1 . VAL 27 27 51736 1 . LEU 28 28 51736 1 . VAL 29 29 51736 1 . THR 30 30 51736 1 . ALA 31 31 51736 1 . ILE 32 32 51736 1 . TYR 33 33 51736 1 . LEU 34 34 51736 1 . ALA 35 35 51736 1 . LEU 36 36 51736 1 . PHE 37 37 51736 1 . VAL 38 38 51736 1 . VAL 39 39 51736 1 . GLY 40 40 51736 1 . THR 41 41 51736 1 . VAL 42 42 51736 1 . GLY 43 43 51736 1 . ASN 44 44 51736 1 . GLY 45 45 51736 1 . VAL 46 46 51736 1 . THR 47 47 51736 1 . LEU 48 48 51736 1 . PHE 49 49 51736 1 . THR 50 50 51736 1 . LEU 51 51 51736 1 . ALA 52 52 51736 1 . ARG 53 53 51736 1 . LYS 54 54 51736 1 . LYS 55 55 51736 1 . SER 56 56 51736 1 . LEU 57 57 51736 1 . GLN 58 58 51736 1 . SER 59 59 51736 1 . LEU 60 60 51736 1 . GLN 61 61 51736 1 . SER 62 62 51736 1 . ARG 63 63 51736 1 . VAL 64 64 51736 1 . ASP 65 65 51736 1 . TYR 66 66 51736 1 . TYR 67 67 51736 1 . LEU 68 68 51736 1 . GLY 69 69 51736 1 . SER 70 70 51736 1 . LEU 71 71 51736 1 . ALA 72 72 51736 1 . LEU 73 73 51736 1 . SER 74 74 51736 1 . SER 75 75 51736 1 . LEU 76 76 51736 1 . LEU 77 77 51736 1 . ILE 78 78 51736 1 . LEU 79 79 51736 1 . LEU 80 80 51736 1 . PHE 81 81 51736 1 . ALA 82 82 51736 1 . LEU 83 83 51736 1 . PRO 84 84 51736 1 . VAL 85 85 51736 1 . ASP 86 86 51736 1 . VAL 87 87 51736 1 . TYR 88 88 51736 1 . ASN 89 89 51736 1 . PHE 90 90 51736 1 . ILE 91 91 51736 1 . TRP 92 92 51736 1 . VAL 93 93 51736 1 . HIS 94 94 51736 1 . HIS 95 95 51736 1 . PRO 96 96 51736 1 . TRP 97 97 51736 1 . ALA 98 98 51736 1 . PHE 99 99 51736 1 . GLY 100 100 51736 1 . ASP 101 101 51736 1 . ALA 102 102 51736 1 . GLY 103 103 51736 1 . CYS 104 104 51736 1 . LYS 105 105 51736 1 . GLY 106 106 51736 1 . TYR 107 107 51736 1 . TYR 108 108 51736 1 . PHE 109 109 51736 1 . LEU 110 110 51736 1 . ARG 111 111 51736 1 . GLU 112 112 51736 1 . ALA 113 113 51736 1 . CYS 114 114 51736 1 . THR 115 115 51736 1 . TYR 116 116 51736 1 . ALA 117 117 51736 1 . THR 118 118 51736 1 . ALA 119 119 51736 1 . LEU 120 120 51736 1 . ASN 121 121 51736 1 . VAL 122 122 51736 1 . VAL 123 123 51736 1 . SER 124 124 51736 1 . LEU 125 125 51736 1 . SER 126 126 51736 1 . VAL 127 127 51736 1 . GLU 128 128 51736 1 . ARG 129 129 51736 1 . TYR 130 130 51736 1 . LEU 131 131 51736 1 . ALA 132 132 51736 1 . ILE 133 133 51736 1 . CYS 134 134 51736 1 . HIS 135 135 51736 1 . PRO 136 136 51736 1 . PHE 137 137 51736 1 . LYS 138 138 51736 1 . ALA 139 139 51736 1 . LYS 140 140 51736 1 . THR 141 141 51736 1 . LEU 142 142 51736 1 . LEU 143 143 51736 1 . SER 144 144 51736 1 . ARG 145 145 51736 1 . SER 146 146 51736 1 . ARG 147 147 51736 1 . THR 148 148 51736 1 . LYS 149 149 51736 1 . LYS 150 150 51736 1 . PHE 151 151 51736 1 . ILE 152 152 51736 1 . SER 153 153 51736 1 . ALA 154 154 51736 1 . ILE 155 155 51736 1 . TRP 156 156 51736 1 . LEU 157 157 51736 1 . ALA 158 158 51736 1 . SER 159 159 51736 1 . ALA 160 160 51736 1 . LEU 161 161 51736 1 . LEU 162 162 51736 1 . SER 163 163 51736 1 . LEU 164 164 51736 1 . PRO 165 165 51736 1 . MET 166 166 51736 1 . LEU 167 167 51736 1 . PHE 168 168 51736 1 . THR 169 169 51736 1 . MET 170 170 51736 1 . GLY 171 171 51736 1 . LEU 172 172 51736 1 . GLN 173 173 51736 1 . ASN 174 174 51736 1 . LEU 175 175 51736 1 . SER 176 176 51736 1 . GLY 177 177 51736 1 . ASP 178 178 51736 1 . GLY 179 179 51736 1 . THR 180 180 51736 1 . HIS 181 181 51736 1 . PRO 182 182 51736 1 . GLY 183 183 51736 1 . GLY 184 184 51736 1 . LEU 185 185 51736 1 . VAL 186 186 51736 1 . CYS 187 187 51736 1 . THR 188 188 51736 1 . PRO 189 189 51736 1 . ILE 190 190 51736 1 . VAL 191 191 51736 1 . ASP 192 192 51736 1 . THR 193 193 51736 1 . ALA 194 194 51736 1 . THR 195 195 51736 1 . LEU 196 196 51736 1 . ARG 197 197 51736 1 . VAL 198 198 51736 1 . VAL 199 199 51736 1 . ILE 200 200 51736 1 . GLN 201 201 51736 1 . LEU 202 202 51736 1 . ASN 203 203 51736 1 . THR 204 204 51736 1 . PHE 205 205 51736 1 . MET 206 206 51736 1 . SER 207 207 51736 1 . PHE 208 208 51736 1 . LEU 209 209 51736 1 . PHE 210 210 51736 1 . PRO 211 211 51736 1 . MET 212 212 51736 1 . LEU 213 213 51736 1 . VAL 214 214 51736 1 . ALA 215 215 51736 1 . SER 216 216 51736 1 . ILE 217 217 51736 1 . LEU 218 218 51736 1 . ASN 219 219 51736 1 . THR 220 220 51736 1 . VAL 221 221 51736 1 . ILE 222 222 51736 1 . ALA 223 223 51736 1 . ARG 224 224 51736 1 . ARG 225 225 51736 1 . LEU 226 226 51736 1 . THR 227 227 51736 1 . VAL 228 228 51736 1 . LEU 229 229 51736 1 . VAL 230 230 51736 1 . HIS 231 231 51736 1 . GLN 232 232 51736 1 . ALA 233 233 51736 1 . ALA 234 234 51736 1 . GLU 235 235 51736 1 . GLN 236 236 51736 1 . ALA 237 237 51736 1 . ARG 238 238 51736 1 . VAL 239 239 51736 1 . SER 240 240 51736 1 . THR 241 241 51736 1 . VAL 242 242 51736 1 . GLY 243 243 51736 1 . THR 244 244 51736 1 . HIS 245 245 51736 1 . ASN 246 246 51736 1 . GLY 247 247 51736 1 . LEU 248 248 51736 1 . GLU 249 249 51736 1 . HIS 250 250 51736 1 . SER 251 251 51736 1 . THR 252 252 51736 1 . PHE 253 253 51736 1 . ASN 254 254 51736 1 . VAL 255 255 51736 1 . THR 256 256 51736 1 . ILE 257 257 51736 1 . GLU 258 258 51736 1 . PRO 259 259 51736 1 . GLY 260 260 51736 1 . ARG 261 261 51736 1 . VAL 262 262 51736 1 . GLN 263 263 51736 1 . ALA 264 264 51736 1 . LEU 265 265 51736 1 . ARG 266 266 51736 1 . ARG 267 267 51736 1 . GLY 268 268 51736 1 . VAL 269 269 51736 1 . LEU 270 270 51736 1 . VAL 271 271 51736 1 . LEU 272 272 51736 1 . ARG 273 273 51736 1 . ALA 274 274 51736 1 . VAL 275 275 51736 1 . VAL 276 276 51736 1 . ILE 277 277 51736 1 . ALA 278 278 51736 1 . PHE 279 279 51736 1 . VAL 280 280 51736 1 . VAL 281 281 51736 1 . CYS 282 282 51736 1 . TRP 283 283 51736 1 . LEU 284 284 51736 1 . PRO 285 285 51736 1 . TYR 286 286 51736 1 . HIS 287 287 51736 1 . VAL 288 288 51736 1 . ARG 289 289 51736 1 . ARG 290 290 51736 1 . LEU 291 291 51736 1 . MET 292 292 51736 1 . PHE 293 293 51736 1 . VAL 294 294 51736 1 . TYR 295 295 51736 1 . ILE 296 296 51736 1 . SER 297 297 51736 1 . ASP 298 298 51736 1 . GLU 299 299 51736 1 . GLN 300 300 51736 1 . TRP 301 301 51736 1 . THR 302 302 51736 1 . THR 303 303 51736 1 . ALA 304 304 51736 1 . LEU 305 305 51736 1 . PHE 306 306 51736 1 . ASP 307 307 51736 1 . PHE 308 308 51736 1 . TYR 309 309 51736 1 . HIS 310 310 51736 1 . TYR 311 311 51736 1 . PHE 312 312 51736 1 . TYR 313 313 51736 1 . MET 314 314 51736 1 . LEU 315 315 51736 1 . SER 316 316 51736 1 . ASN 317 317 51736 1 . ALA 318 318 51736 1 . LEU 319 319 51736 1 . VAL 320 320 51736 1 . TYR 321 321 51736 1 . VAL 322 322 51736 1 . SER 323 323 51736 1 . ALA 324 324 51736 1 . ALA 325 325 51736 1 . ILE 326 326 51736 1 . ASN 327 327 51736 1 . PRO 328 328 51736 1 . ILE 329 329 51736 1 . LEU 330 330 51736 1 . TYR 331 331 51736 1 . ASN 332 332 51736 1 . LEU 333 333 51736 1 . VAL 334 334 51736 1 . SER 335 335 51736 1 . ALA 336 336 51736 1 . ASN 337 337 51736 1 . PHE 338 338 51736 1 . ARG 339 339 51736 1 . GLN 340 340 51736 1 . VAL 341 341 51736 1 . PHE 342 342 51736 1 . LEU 343 343 51736 1 . SER 344 344 51736 1 . THR 345 345 51736 1 . LEU 346 346 51736 1 . ALA 347 347 51736 1 . SER 348 348 51736 1 . LEU 349 349 51736 1 . SER 350 350 51736 1 . PRO 351 351 51736 1 . GLY 352 352 51736 1 . TRP 353 353 51736 1 . ARG 354 354 51736 1 . HIS 355 355 51736 1 . ARG 356 356 51736 1 . ARG 357 357 51736 1 . LYS 358 358 51736 1 . LYS 359 359 51736 1 . ARG 360 360 51736 1 . PRO 361 361 51736 1 . THR 362 362 51736 1 . PHE 363 363 51736 1 . SER 364 364 51736 1 . ARG 365 365 51736 1 . LYS 366 366 51736 1 . PRO 367 367 51736 1 . ASN 368 368 51736 1 . SER 369 369 51736 1 . VAL 370 370 51736 1 . SER 371 371 51736 1 . SER 372 372 51736 1 . ASN 373 373 51736 1 . HIS 374 374 51736 1 . ALA 375 375 51736 1 . PHE 376 376 51736 1 . SER 377 377 51736 1 . THR 378 378 51736 1 . ALA 379 379 51736 1 . SER 380 380 51736 1 . GLY 381 381 51736 1 . LEU 382 382 51736 1 . ASN 383 383 51736 1 . ASP 384 384 51736 1 . ILE 385 385 51736 1 . PHE 386 386 51736 1 . GLU 387 387 51736 1 . ALA 388 388 51736 1 . GLN 389 389 51736 1 . LYS 390 390 51736 1 . ILE 391 391 51736 1 . GLU 392 392 51736 1 . TRP 393 393 51736 1 . HIS 394 394 51736 1 . GLU 395 395 51736 1 . GLY 396 396 51736 1 . SER 397 397 51736 1 . GLY 398 398 51736 1 . LEU 399 399 51736 1 . GLU 400 400 51736 1 . VAL 401 401 51736 1 . LEU 402 402 51736 1 . PHE 403 403 51736 1 . GLN 404 404 51736 1 stop_ save_ save_entity_Q6N _Entity.Sf_category entity _Entity.Sf_framecode entity_Q6N _Entity.Entry_ID 51736 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID 1 _Entity.Nonpolymer_comp_label $chem_comp_Q6N _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'NTS1 antagonist' 51736 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51736 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . 51736 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51736 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli C43(DE3) . . plasmid . . pDS170 . . 'MBP-enNTS1DM4-muGFP fusion construct' 51736 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_Q6N _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_Q6N _Chem_comp.Entry_ID 51736 _Chem_comp.ID Q6N _Chem_comp.Provenance . _Chem_comp.Name SR142948A _Chem_comp.Type . _Chem_comp.BMRB_code . _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge . _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C39H51N5O6 _Chem_comp.Formula_weight 685.85 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; NTS1 antagonist. CAS No. 184162-64-9; PDB ligand ID Q6N. ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51736 _Sample.ID 1 _Sample.Name '13CH3-methionine labelled enNTS1DM4, SR142948A bound' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Protein was 13CH3-methionine labelled' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 enNTS1DM4 13CH3-methionine . . 1 $entity_1 . . 66 . . uM . . . . 51736 1 2 'Potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 51736 1 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 51736 1 4 DSS 'natural abundance' . . . . . . 20 . . uM . . . . 51736 1 5 DDM 'natural abundance' . . . . . . 0.05 . . % . . . . 51736 1 6 SR142948A 'natural abundance' . . 2 $entity_Q6N . . 500 . . uM . . . . 51736 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 51736 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Room temperature conditions' _Sample_condition_list.Details 'buffer contained 50mM Potassium phosphate, 100mM NaCl, 20uM DSS, >0.05% DDM, 500uM SR142948A' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 . mM 51736 1 pH 7.4 . pH 51736 1 pressure 1 . atm 51736 1 temperature 298 . K 51736 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51736 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51736 1 'data analysis' . 51736 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51736 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data collection' . 51736 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51736 _Software.ID 3 _Software.Type . _Software.Name qMDD _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51736 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51736 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '600MHz Indiana University, Bloomington' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51736 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HMQC' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . SOFAST-HMQC 51736 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51736 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51736 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51736 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51736 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'SR142948A bound enNTS1DM4 13CH3-Met' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HMQC' . . . 51736 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_3 . . 51736 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 166 166 MET HE1 H 1 2.028 . . 1 . . . . . 204 M HE . 51736 1 2 . 1 . 1 166 166 MET HE2 H 1 2.028 . . 1 . . . . . 204 M HE . 51736 1 3 . 1 . 1 166 166 MET HE3 H 1 2.028 . . 1 . . . . . 204 M HE . 51736 1 4 . 1 . 1 166 166 MET CE C 13 15.356 . . 1 . . . . . 204 M CE . 51736 1 5 . 1 . 1 206 206 MET HE1 H 1 1.956 . . 1 . . . . . 244 M HE . 51736 1 6 . 1 . 1 206 206 MET HE2 H 1 1.956 . . 1 . . . . . 244 M HE . 51736 1 7 . 1 . 1 206 206 MET HE3 H 1 1.956 . . 1 . . . . . 244 M HE . 51736 1 8 . 1 . 1 206 206 MET CE C 13 16.371 . . 1 . . . . . 244 M CE . 51736 1 9 . 1 . 1 212 212 MET HE1 H 1 1.652 . . 1 . . . . . 250 M HE . 51736 1 10 . 1 . 1 212 212 MET HE2 H 1 1.652 . . 1 . . . . . 250 M HE . 51736 1 11 . 1 . 1 212 212 MET HE3 H 1 1.652 . . 1 . . . . . 250 M HE . 51736 1 12 . 1 . 1 212 212 MET CE C 13 17.663 . . 1 . . . . . 250 M CE . 51736 1 13 . 1 . 1 292 292 MET HE1 H 1 2.010 . . 1 . . . . . 330 M HE . 51736 1 14 . 1 . 1 292 292 MET HE2 H 1 2.010 . . 1 . . . . . 330 M HE . 51736 1 15 . 1 . 1 292 292 MET HE3 H 1 2.010 . . 1 . . . . . 330 M HE . 51736 1 16 . 1 . 1 292 292 MET CE C 13 17.387 . . 1 . . . . . 330 M CE . 51736 1 17 . 1 . 1 314 314 MET HE1 H 1 2.102 . . 1 . . . . . 352 M HE . 51736 1 18 . 1 . 1 314 314 MET HE2 H 1 2.102 . . 1 . . . . . 352 M HE . 51736 1 19 . 1 . 1 314 314 MET HE3 H 1 2.102 . . 1 . . . . . 352 M HE . 51736 1 20 . 1 . 1 314 314 MET CE C 13 16.943 . . 1 . . . . . 352 M CE . 51736 1 stop_ save_