data_52761 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52761 _Entry.Title ; YY-b1AR in complex with isoprenaline ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-12-17 _Entry.Accession_date 2024-12-17 _Entry.Last_release_date 2024-12-27 _Entry.Original_release_date 2024-12-27 _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 Feng-Jie Wu . . . 0000-0003-4734-4321 52761 2 Stephan Grzesiek . . . 0000-0003-1998-4225 52761 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 4 52761 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 58 52761 '1H chemical shifts' 58 52761 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 1 . . 2025-10-04 . original BMRB . 52761 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52765 'YY-b1AR in complex with carvedilol' 52761 BMRB 52773 'YY-b1AR in complex with isoprenaline and Nanobody80' 52761 BMRB 52774 'YY-b1AR in complex with carvedilol and nanobody60' 52761 BMRB 52775 'YY-b1AR in complex with isoprenaline and DOTA-Tm tagged Nanobody80' 52761 BMRB 52776 'YY-b1AR in complex with carvedilol and DOTA-Tm tagged nanobody60-Q39C' 52761 BMRB 52779 'YY-b1AR in complex with isoprenaline and DOTA-Tm tagged Nanobody80-Q39C' 52761 BMRB 52780 'YY-b1AR in complex with carvedilol and DOTA-Tm tagged nanobody60-D107C' 52761 BMRB 52781 'YYI-b1AR in complex with isoprenaline' 52761 BMRB 52782 'YYI-b1AR in complex with carvedilol' 52761 BMRB 52783 'YYI-b1AR in complex with isoprenaline and Nanobody80' 52761 BMRB 52784 'YYI-b1AR in complex with isoprenaline and DOTA-Tm tagged Nanobody80-T57C' 52761 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52761 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Activation dynamics traced through a G protein coupled receptor by 81 1H-15N NMR probes ; _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev Science _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _Citation.Year . _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 Feng-Jie Wu . . . . 52761 1 2 Pascal Rieder . S. . . 52761 1 3 Layara Abiko . A. . . 52761 1 4 Anne Grahl . . . . 52761 1 5 Daniel Haussinger . . . . 52761 1 6 Stephan Grzesiek . . . . 52761 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'GPCR, b1-adrenergic receptor, allostery, microswitch, rigid and loose coupling, pseudocontact shift, DOTA' 52761 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52761 _Assembly.ID 1 _Assembly.Name 'YY-b1AR in complex with isoprenaline' _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 . _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 YY-b1AR 1 $entity_1 . . yes native yes yes . . . 52761 1 2 isoprenaline 2 $entity_5FW . . no native yes yes . . . 52761 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52761 _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 ; MGAELLSQQWEAGMSLLMAL VVLLIVAGNVLVIAAIGSTQ RLQTLTNLFITSLACADLVV GLLVVPFGATLVVRGTWLWG SFLCELWTSLDVLCVTASVE TLCVIAIDRYLAITSPFRYQ SLMTRARAKVIICTVWAISA LVSFLPIMMHWWRDEDPQAL KCYQDPGCCEFVTNRAYAIA SSIISFYIPLLIMIFVYLRV YREAKEQIRKIDRASKRKTS RVMLMREHKALKTLGIIMGV FTLCWLPFFLVNIVNVFNRD LVPKWLFVAFNWLGYANSAM NPIIYCRSPDFRKAFKRLLA FPRKADRRLHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _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 315 _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 . _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_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 31 MET . 52761 1 2 32 GLY . 52761 1 3 33 ALA . 52761 1 4 34 GLU . 52761 1 5 35 LEU . 52761 1 6 36 LEU . 52761 1 7 37 SER . 52761 1 8 38 GLN . 52761 1 9 39 GLN . 52761 1 10 40 TRP . 52761 1 11 41 GLU . 52761 1 12 42 ALA . 52761 1 13 43 GLY . 52761 1 14 44 MET . 52761 1 15 45 SER . 52761 1 16 46 LEU . 52761 1 17 47 LEU . 52761 1 18 48 MET . 52761 1 19 49 ALA . 52761 1 20 50 LEU . 52761 1 21 51 VAL . 52761 1 22 52 VAL . 52761 1 23 53 LEU . 52761 1 24 54 LEU . 52761 1 25 55 ILE . 52761 1 26 56 VAL . 52761 1 27 57 ALA . 52761 1 28 58 GLY . 52761 1 29 59 ASN . 52761 1 30 60 VAL . 52761 1 31 61 LEU . 52761 1 32 62 VAL . 52761 1 33 63 ILE . 52761 1 34 64 ALA . 52761 1 35 65 ALA . 52761 1 36 66 ILE . 52761 1 37 67 GLY . 52761 1 38 68 SER . 52761 1 39 69 THR . 52761 1 40 70 GLN . 52761 1 41 71 ARG . 52761 1 42 72 LEU . 52761 1 43 73 GLN . 52761 1 44 74 THR . 52761 1 45 75 LEU . 52761 1 46 76 THR . 52761 1 47 77 ASN . 52761 1 48 78 LEU . 52761 1 49 79 PHE . 52761 1 50 80 ILE . 52761 1 51 81 THR . 52761 1 52 82 SER . 52761 1 53 83 LEU . 52761 1 54 84 ALA . 52761 1 55 85 CYS . 52761 1 56 86 ALA . 52761 1 57 87 ASP . 52761 1 58 88 LEU . 52761 1 59 89 VAL . 52761 1 60 90 VAL . 52761 1 61 91 GLY . 52761 1 62 92 LEU . 52761 1 63 93 LEU . 52761 1 64 94 VAL . 52761 1 65 95 VAL . 52761 1 66 96 PRO . 52761 1 67 97 PHE . 52761 1 68 98 GLY . 52761 1 69 99 ALA . 52761 1 70 100 THR . 52761 1 71 101 LEU . 52761 1 72 102 VAL . 52761 1 73 103 VAL . 52761 1 74 104 ARG . 52761 1 75 105 GLY . 52761 1 76 106 THR . 52761 1 77 107 TRP . 52761 1 78 108 LEU . 52761 1 79 109 TRP . 52761 1 80 110 GLY . 52761 1 81 111 SER . 52761 1 82 112 PHE . 52761 1 83 113 LEU . 52761 1 84 114 CYS . 52761 1 85 115 GLU . 52761 1 86 116 LEU . 52761 1 87 117 TRP . 52761 1 88 118 THR . 52761 1 89 119 SER . 52761 1 90 120 LEU . 52761 1 91 121 ASP . 52761 1 92 122 VAL . 52761 1 93 123 LEU . 52761 1 94 124 CYS . 52761 1 95 125 VAL . 52761 1 96 126 THR . 52761 1 97 127 ALA . 52761 1 98 128 SER . 52761 1 99 129 VAL . 52761 1 100 130 GLU . 52761 1 101 131 THR . 52761 1 102 132 LEU . 52761 1 103 133 CYS . 52761 1 104 134 VAL . 52761 1 105 135 ILE . 52761 1 106 136 ALA . 52761 1 107 137 ILE . 52761 1 108 138 ASP . 52761 1 109 139 ARG . 52761 1 110 140 TYR . 52761 1 111 141 LEU . 52761 1 112 142 ALA . 52761 1 113 143 ILE . 52761 1 114 144 THR . 52761 1 115 145 SER . 52761 1 116 146 PRO . 52761 1 117 147 PHE . 52761 1 118 148 ARG . 52761 1 119 149 TYR . 52761 1 120 150 GLN . 52761 1 121 151 SER . 52761 1 122 152 LEU . 52761 1 123 153 MET . 52761 1 124 154 THR . 52761 1 125 155 ARG . 52761 1 126 156 ALA . 52761 1 127 157 ARG . 52761 1 128 158 ALA . 52761 1 129 159 LYS . 52761 1 130 160 VAL . 52761 1 131 161 ILE . 52761 1 132 162 ILE . 52761 1 133 163 CYS . 52761 1 134 164 THR . 52761 1 135 165 VAL . 52761 1 136 166 TRP . 52761 1 137 167 ALA . 52761 1 138 168 ILE . 52761 1 139 169 SER . 52761 1 140 170 ALA . 52761 1 141 171 LEU . 52761 1 142 172 VAL . 52761 1 143 173 SER . 52761 1 144 174 PHE . 52761 1 145 175 LEU . 52761 1 146 176 PRO . 52761 1 147 177 ILE . 52761 1 148 178 MET . 52761 1 149 179 MET . 52761 1 150 180 HIS . 52761 1 151 181 TRP . 52761 1 152 182 TRP . 52761 1 153 183 ARG . 52761 1 154 184 ASP . 52761 1 155 185 GLU . 52761 1 156 186 ASP . 52761 1 157 187 PRO . 52761 1 158 188 GLN . 52761 1 159 189 ALA . 52761 1 160 190 LEU . 52761 1 161 191 LYS . 52761 1 162 192 CYS . 52761 1 163 193 TYR . 52761 1 164 194 GLN . 52761 1 165 195 ASP . 52761 1 166 196 PRO . 52761 1 167 197 GLY . 52761 1 168 198 CYS . 52761 1 169 199 CYS . 52761 1 170 200 GLU . 52761 1 171 201 PHE . 52761 1 172 202 VAL . 52761 1 173 203 THR . 52761 1 174 204 ASN . 52761 1 175 205 ARG . 52761 1 176 206 ALA . 52761 1 177 207 TYR . 52761 1 178 208 ALA . 52761 1 179 209 ILE . 52761 1 180 210 ALA . 52761 1 181 211 SER . 52761 1 182 212 SER . 52761 1 183 213 ILE . 52761 1 184 214 ILE . 52761 1 185 215 SER . 52761 1 186 216 PHE . 52761 1 187 217 TYR . 52761 1 188 218 ILE . 52761 1 189 219 PRO . 52761 1 190 220 LEU . 52761 1 191 221 LEU . 52761 1 192 222 ILE . 52761 1 193 223 MET . 52761 1 194 224 ILE . 52761 1 195 225 PHE . 52761 1 196 226 VAL . 52761 1 197 227 TYR . 52761 1 198 228 LEU . 52761 1 199 229 ARG . 52761 1 200 230 VAL . 52761 1 201 231 TYR . 52761 1 202 232 ARG . 52761 1 203 233 GLU . 52761 1 204 234 ALA . 52761 1 205 235 LYS . 52761 1 206 236 GLU . 52761 1 207 237 GLN . 52761 1 208 238 ILE . 52761 1 209 239 ARG . 52761 1 210 240 LYS . 52761 1 211 241 ILE . 52761 1 212 242 ASP . 52761 1 213 243 ARG . 52761 1 214 272 ALA . 52761 1 215 273 SER . 52761 1 216 274 LYS . 52761 1 217 275 ARG . 52761 1 218 276 LYS . 52761 1 219 277 THR . 52761 1 220 278 SER . 52761 1 221 279 ARG . 52761 1 222 280 VAL . 52761 1 223 281 MET . 52761 1 224 282 LEU . 52761 1 225 283 MET . 52761 1 226 284 ARG . 52761 1 227 285 GLU . 52761 1 228 286 HIS . 52761 1 229 287 LYS . 52761 1 230 288 ALA . 52761 1 231 289 LEU . 52761 1 232 290 LYS . 52761 1 233 291 THR . 52761 1 234 292 LEU . 52761 1 235 293 GLY . 52761 1 236 294 ILE . 52761 1 237 295 ILE . 52761 1 238 296 MET . 52761 1 239 297 GLY . 52761 1 240 298 VAL . 52761 1 241 299 PHE . 52761 1 242 300 THR . 52761 1 243 301 LEU . 52761 1 244 302 CYS . 52761 1 245 303 TRP . 52761 1 246 304 LEU . 52761 1 247 305 PRO . 52761 1 248 306 PHE . 52761 1 249 307 PHE . 52761 1 250 308 LEU . 52761 1 251 309 VAL . 52761 1 252 310 ASN . 52761 1 253 311 ILE . 52761 1 254 312 VAL . 52761 1 255 313 ASN . 52761 1 256 314 VAL . 52761 1 257 315 PHE . 52761 1 258 316 ASN . 52761 1 259 317 ARG . 52761 1 260 318 ASP . 52761 1 261 319 LEU . 52761 1 262 320 VAL . 52761 1 263 321 PRO . 52761 1 264 322 LYS . 52761 1 265 323 TRP . 52761 1 266 324 LEU . 52761 1 267 325 PHE . 52761 1 268 326 VAL . 52761 1 269 327 ALA . 52761 1 270 328 PHE . 52761 1 271 329 ASN . 52761 1 272 330 TRP . 52761 1 273 331 LEU . 52761 1 274 332 GLY . 52761 1 275 333 TYR . 52761 1 276 334 ALA . 52761 1 277 335 ASN . 52761 1 278 336 SER . 52761 1 279 337 ALA . 52761 1 280 338 MET . 52761 1 281 339 ASN . 52761 1 282 340 PRO . 52761 1 283 341 ILE . 52761 1 284 342 ILE . 52761 1 285 343 TYR . 52761 1 286 344 CYS . 52761 1 287 345 ARG . 52761 1 288 346 SER . 52761 1 289 347 PRO . 52761 1 290 348 ASP . 52761 1 291 349 PHE . 52761 1 292 350 ARG . 52761 1 293 351 LYS . 52761 1 294 352 ALA . 52761 1 295 353 PHE . 52761 1 296 354 LYS . 52761 1 297 355 ARG . 52761 1 298 356 LEU . 52761 1 299 357 LEU . 52761 1 300 358 ALA . 52761 1 301 359 PHE . 52761 1 302 360 PRO . 52761 1 303 361 ARG . 52761 1 304 362 LYS . 52761 1 305 363 ALA . 52761 1 306 364 ASP . 52761 1 307 365 ARG . 52761 1 308 366 ARG . 52761 1 309 367 LEU . 52761 1 310 368 HIS . 52761 1 311 369 HIS . 52761 1 312 370 HIS . 52761 1 313 371 HIS . 52761 1 314 372 HIS . 52761 1 315 373 HIS . 52761 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 . MET 1 1 52761 1 . GLY 2 2 52761 1 . ALA 3 3 52761 1 . GLU 4 4 52761 1 . LEU 5 5 52761 1 . LEU 6 6 52761 1 . SER 7 7 52761 1 . GLN 8 8 52761 1 . GLN 9 9 52761 1 . TRP 10 10 52761 1 . GLU 11 11 52761 1 . ALA 12 12 52761 1 . GLY 13 13 52761 1 . MET 14 14 52761 1 . SER 15 15 52761 1 . LEU 16 16 52761 1 . LEU 17 17 52761 1 . MET 18 18 52761 1 . ALA 19 19 52761 1 . LEU 20 20 52761 1 . VAL 21 21 52761 1 . VAL 22 22 52761 1 . LEU 23 23 52761 1 . LEU 24 24 52761 1 . ILE 25 25 52761 1 . VAL 26 26 52761 1 . ALA 27 27 52761 1 . GLY 28 28 52761 1 . ASN 29 29 52761 1 . VAL 30 30 52761 1 . LEU 31 31 52761 1 . VAL 32 32 52761 1 . ILE 33 33 52761 1 . ALA 34 34 52761 1 . ALA 35 35 52761 1 . ILE 36 36 52761 1 . GLY 37 37 52761 1 . SER 38 38 52761 1 . THR 39 39 52761 1 . GLN 40 40 52761 1 . ARG 41 41 52761 1 . LEU 42 42 52761 1 . GLN 43 43 52761 1 . THR 44 44 52761 1 . LEU 45 45 52761 1 . THR 46 46 52761 1 . ASN 47 47 52761 1 . LEU 48 48 52761 1 . PHE 49 49 52761 1 . ILE 50 50 52761 1 . THR 51 51 52761 1 . SER 52 52 52761 1 . LEU 53 53 52761 1 . ALA 54 54 52761 1 . CYS 55 55 52761 1 . ALA 56 56 52761 1 . ASP 57 57 52761 1 . LEU 58 58 52761 1 . VAL 59 59 52761 1 . VAL 60 60 52761 1 . GLY 61 61 52761 1 . LEU 62 62 52761 1 . LEU 63 63 52761 1 . VAL 64 64 52761 1 . VAL 65 65 52761 1 . PRO 66 66 52761 1 . PHE 67 67 52761 1 . GLY 68 68 52761 1 . ALA 69 69 52761 1 . THR 70 70 52761 1 . LEU 71 71 52761 1 . VAL 72 72 52761 1 . VAL 73 73 52761 1 . ARG 74 74 52761 1 . GLY 75 75 52761 1 . THR 76 76 52761 1 . TRP 77 77 52761 1 . LEU 78 78 52761 1 . TRP 79 79 52761 1 . GLY 80 80 52761 1 . SER 81 81 52761 1 . PHE 82 82 52761 1 . LEU 83 83 52761 1 . CYS 84 84 52761 1 . GLU 85 85 52761 1 . LEU 86 86 52761 1 . TRP 87 87 52761 1 . THR 88 88 52761 1 . SER 89 89 52761 1 . LEU 90 90 52761 1 . ASP 91 91 52761 1 . VAL 92 92 52761 1 . LEU 93 93 52761 1 . CYS 94 94 52761 1 . VAL 95 95 52761 1 . THR 96 96 52761 1 . ALA 97 97 52761 1 . SER 98 98 52761 1 . VAL 99 99 52761 1 . GLU 100 100 52761 1 . THR 101 101 52761 1 . LEU 102 102 52761 1 . CYS 103 103 52761 1 . VAL 104 104 52761 1 . ILE 105 105 52761 1 . ALA 106 106 52761 1 . ILE 107 107 52761 1 . ASP 108 108 52761 1 . ARG 109 109 52761 1 . TYR 110 110 52761 1 . LEU 111 111 52761 1 . ALA 112 112 52761 1 . ILE 113 113 52761 1 . THR 114 114 52761 1 . SER 115 115 52761 1 . PRO 116 116 52761 1 . PHE 117 117 52761 1 . ARG 118 118 52761 1 . TYR 119 119 52761 1 . GLN 120 120 52761 1 . SER 121 121 52761 1 . LEU 122 122 52761 1 . MET 123 123 52761 1 . THR 124 124 52761 1 . ARG 125 125 52761 1 . ALA 126 126 52761 1 . ARG 127 127 52761 1 . ALA 128 128 52761 1 . LYS 129 129 52761 1 . VAL 130 130 52761 1 . ILE 131 131 52761 1 . ILE 132 132 52761 1 . CYS 133 133 52761 1 . THR 134 134 52761 1 . VAL 135 135 52761 1 . TRP 136 136 52761 1 . ALA 137 137 52761 1 . ILE 138 138 52761 1 . SER 139 139 52761 1 . ALA 140 140 52761 1 . LEU 141 141 52761 1 . VAL 142 142 52761 1 . SER 143 143 52761 1 . PHE 144 144 52761 1 . LEU 145 145 52761 1 . PRO 146 146 52761 1 . ILE 147 147 52761 1 . MET 148 148 52761 1 . MET 149 149 52761 1 . HIS 150 150 52761 1 . TRP 151 151 52761 1 . TRP 152 152 52761 1 . ARG 153 153 52761 1 . ASP 154 154 52761 1 . GLU 155 155 52761 1 . ASP 156 156 52761 1 . PRO 157 157 52761 1 . GLN 158 158 52761 1 . ALA 159 159 52761 1 . LEU 160 160 52761 1 . LYS 161 161 52761 1 . CYS 162 162 52761 1 . TYR 163 163 52761 1 . GLN 164 164 52761 1 . ASP 165 165 52761 1 . PRO 166 166 52761 1 . GLY 167 167 52761 1 . CYS 168 168 52761 1 . CYS 169 169 52761 1 . GLU 170 170 52761 1 . PHE 171 171 52761 1 . VAL 172 172 52761 1 . THR 173 173 52761 1 . ASN 174 174 52761 1 . ARG 175 175 52761 1 . ALA 176 176 52761 1 . TYR 177 177 52761 1 . ALA 178 178 52761 1 . ILE 179 179 52761 1 . ALA 180 180 52761 1 . SER 181 181 52761 1 . SER 182 182 52761 1 . ILE 183 183 52761 1 . ILE 184 184 52761 1 . SER 185 185 52761 1 . PHE 186 186 52761 1 . TYR 187 187 52761 1 . ILE 188 188 52761 1 . PRO 189 189 52761 1 . LEU 190 190 52761 1 . LEU 191 191 52761 1 . ILE 192 192 52761 1 . MET 193 193 52761 1 . ILE 194 194 52761 1 . PHE 195 195 52761 1 . VAL 196 196 52761 1 . TYR 197 197 52761 1 . LEU 198 198 52761 1 . ARG 199 199 52761 1 . VAL 200 200 52761 1 . TYR 201 201 52761 1 . ARG 202 202 52761 1 . GLU 203 203 52761 1 . ALA 204 204 52761 1 . LYS 205 205 52761 1 . GLU 206 206 52761 1 . GLN 207 207 52761 1 . ILE 208 208 52761 1 . ARG 209 209 52761 1 . LYS 210 210 52761 1 . ILE 211 211 52761 1 . ASP 212 212 52761 1 . ARG 213 213 52761 1 . ALA 214 214 52761 1 . SER 215 215 52761 1 . LYS 216 216 52761 1 . ARG 217 217 52761 1 . LYS 218 218 52761 1 . THR 219 219 52761 1 . SER 220 220 52761 1 . ARG 221 221 52761 1 . VAL 222 222 52761 1 . MET 223 223 52761 1 . LEU 224 224 52761 1 . MET 225 225 52761 1 . ARG 226 226 52761 1 . GLU 227 227 52761 1 . HIS 228 228 52761 1 . LYS 229 229 52761 1 . ALA 230 230 52761 1 . LEU 231 231 52761 1 . LYS 232 232 52761 1 . THR 233 233 52761 1 . LEU 234 234 52761 1 . GLY 235 235 52761 1 . ILE 236 236 52761 1 . ILE 237 237 52761 1 . MET 238 238 52761 1 . GLY 239 239 52761 1 . VAL 240 240 52761 1 . PHE 241 241 52761 1 . THR 242 242 52761 1 . LEU 243 243 52761 1 . CYS 244 244 52761 1 . TRP 245 245 52761 1 . LEU 246 246 52761 1 . PRO 247 247 52761 1 . PHE 248 248 52761 1 . PHE 249 249 52761 1 . LEU 250 250 52761 1 . VAL 251 251 52761 1 . ASN 252 252 52761 1 . ILE 253 253 52761 1 . VAL 254 254 52761 1 . ASN 255 255 52761 1 . VAL 256 256 52761 1 . PHE 257 257 52761 1 . ASN 258 258 52761 1 . ARG 259 259 52761 1 . ASP 260 260 52761 1 . LEU 261 261 52761 1 . VAL 262 262 52761 1 . PRO 263 263 52761 1 . LYS 264 264 52761 1 . TRP 265 265 52761 1 . LEU 266 266 52761 1 . PHE 267 267 52761 1 . VAL 268 268 52761 1 . ALA 269 269 52761 1 . PHE 270 270 52761 1 . ASN 271 271 52761 1 . TRP 272 272 52761 1 . LEU 273 273 52761 1 . GLY 274 274 52761 1 . TYR 275 275 52761 1 . ALA 276 276 52761 1 . ASN 277 277 52761 1 . SER 278 278 52761 1 . ALA 279 279 52761 1 . MET 280 280 52761 1 . ASN 281 281 52761 1 . PRO 282 282 52761 1 . ILE 283 283 52761 1 . ILE 284 284 52761 1 . TYR 285 285 52761 1 . CYS 286 286 52761 1 . ARG 287 287 52761 1 . SER 288 288 52761 1 . PRO 289 289 52761 1 . ASP 290 290 52761 1 . PHE 291 291 52761 1 . ARG 292 292 52761 1 . LYS 293 293 52761 1 . ALA 294 294 52761 1 . PHE 295 295 52761 1 . LYS 296 296 52761 1 . ARG 297 297 52761 1 . LEU 298 298 52761 1 . LEU 299 299 52761 1 . ALA 300 300 52761 1 . PHE 301 301 52761 1 . PRO 302 302 52761 1 . ARG 303 303 52761 1 . LYS 304 304 52761 1 . ALA 305 305 52761 1 . ASP 306 306 52761 1 . ARG 307 307 52761 1 . ARG 308 308 52761 1 . LEU 309 309 52761 1 . HIS 310 310 52761 1 . HIS 311 311 52761 1 . HIS 312 312 52761 1 . HIS 313 313 52761 1 . HIS 314 314 52761 1 . HIS 315 315 52761 1 stop_ save_ save_entity_5FW _Entity.Sf_category entity _Entity.Sf_framecode entity_5FW _Entity.Entry_ID 52761 _Entity.ID 2 _Entity.BMRB_code 5FW _Entity.Name entity_5FW _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID 5FW _Entity.Nonpolymer_comp_label $chem_comp_5FW _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 211.258 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ISOPRENALINE BMRB 52761 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ISOPRENALINE BMRB 52761 2 5FW 'Three letter code' 52761 2 stop_ 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 1 5FW $chem_comp_5FW 52761 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 52761 _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 . 9103 organism . 'Maleagris gallopavo' turkey . . Eukaryota Metazoa Maleagris gallopavo . . . . . . . . . . . . . 52761 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 52761 _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' 'Spodoptera frugiperda' . . . Spodoptera frugiperda . . . plasmid . . pFBI . . . 52761 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_5FW _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_5FW _Chem_comp.Entry_ID 52761 _Chem_comp.ID 5FW _Chem_comp.Provenance PDB _Chem_comp.Name ISOPRENALINE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 5FW _Chem_comp.PDB_code 5FW _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 5FW _Chem_comp.Number_atoms_all 32 _Chem_comp.Number_atoms_nh 15 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m0/s1 _Chem_comp.Mon_nstd_flag no _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C11 H17 N O3' _Chem_comp.Formula_weight 211.258 _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 no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2Y03 _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)NCC(c1ccc(c(c1)O)O)O SMILES 'OpenEye OEToolkits' 1.6.1 52761 5FW CC(C)NC[C@@H](c1ccc(c(c1)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.6.1 52761 5FW CC(C)NC[C@H](O)c1ccc(O)c(O)c1 SMILES_CANONICAL CACTVS 3.352 52761 5FW CC(C)NC[CH](O)c1ccc(O)c(O)c1 SMILES CACTVS 3.352 52761 5FW InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m0/s1 InChI InChI 1.03 52761 5FW JWZZKOKVBUJMES-NSHDSACASA-N InChIKey InChI 1.03 52761 5FW stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 4-[(1R)-1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 52761 5FW stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CAI CAI CAI CAI . C . . N 0 . . . 1 N N . . . . 12.882 . -12.863 . 17.954 . 5.220 -1.181 0.121 1 . 52761 5FW CAG CAG CAG CAG . C . . N 0 . . . 1 N N . . . . 11.430 . -12.467 . 17.738 . 3.970 -0.513 0.696 2 . 52761 5FW CAJ CAJ CAJ CAJ . C . . N 0 . . . 1 N N . . . . 10.561 . -13.712 . 17.824 . 4.359 0.804 1.371 3 . 52761 5FW NAD NAD NAD NAD . N . . N 0 . . . 1 N N . . . . 11.036 . -11.476 . 18.771 . 3.017 -0.243 -0.389 4 . 52761 5FW CAF CAF CAF CAF . C . . N 0 . . . 1 N N . . . . 9.593 . -11.236 . 18.970 . 1.642 -0.172 0.123 5 . 52761 5FW CAE CAE CAE CAE . C . . R 0 . . . 1 N N . . . . 9.391 . -10.150 . 20.037 . 0.680 0.109 -1.034 6 . 52761 5FW OAA OAA OAA OAA . O . . N 0 . . . 1 N N . . . . 9.894 . -10.592 . 21.308 . 1.025 1.353 -1.647 7 . 52761 5FW CAH CAH CAH CAH . C . . N 0 . . . 1 Y N . . . . 7.891 . -9.827 . 20.157 . -0.730 0.182 -0.508 8 . 52761 5FW CAK CAK CAK CAK . C . . N 0 . . . 1 Y N . . . . 7.235 . -9.238 . 19.074 . -1.538 -0.939 -0.544 9 . 52761 5FW CAL CAL CAL CAL . C . . N 0 . . . 1 Y N . . . . 7.177 . -10.130 . 21.336 . -1.211 1.368 0.014 10 . 52761 5FW CAN CAN CAN CAN . C . . N 0 . . . 1 Y N . . . . 5.810 . -9.842 . 21.416 . -2.505 1.440 0.498 11 . 52761 5FW CAO CAO CAO CAO . C . . N 0 . . . 1 Y N . . . . 5.163 . -9.257 . 20.324 . -3.321 0.322 0.460 12 . 52761 5FW OAC OAC OAC OAC . O . . N 0 . . . 1 N N . . . . 3.839 . -8.962 . 20.382 . -4.594 0.391 0.936 13 . 52761 5FW CAM CAM CAM CAM . C . . N 0 . . . 1 Y N . . . . 5.873 . -8.951 . 19.158 . -2.835 -0.874 -0.061 14 . 52761 5FW OAB OAB OAB OAB . O . . N 0 . . . 1 N N . . . . 5.233 . -8.367 . 18.102 . -3.632 -1.976 -0.095 15 . 52761 5FW HAI1 HAI1 HAI1 HAI1 . H . . N 0 . . . 0 N N . . . . 13.385 . -12.959 . 16.981 . 5.927 -1.381 0.926 16 . 52761 5FW HAI2 HAI2 HAI2 HAI2 . H . . N 0 . . . 0 N N . . . . 13.387 . -12.091 . 18.553 . 4.943 -2.119 -0.360 17 . 52761 5FW HAI3 HAI3 HAI3 HAI3 . H . . N 0 . . . 0 N N . . . . 12.924 . -13.826 . 18.484 . 5.682 -0.519 -0.612 18 . 52761 5FW HAG HAG HAG HAG . H . . N 0 . . . 1 N N . . . . 11.299 . -12.010 . 16.746 . 3.508 -1.174 1.428 19 . 52761 5FW HAJ1 HAJ1 HAJ1 HAJ1 . H . . N 0 . . . 0 N N . . . . 10.351 . -14.084 . 16.810 . 4.821 1.466 0.638 20 . 52761 5FW HAJ2 HAJ2 HAJ2 HAJ2 . H . . N 0 . . . 0 N N . . . . 11.089 . -14.488 . 18.397 . 3.468 1.280 1.780 21 . 52761 5FW HAJ3 HAJ3 HAJ3 HAJ3 . H . . N 0 . . . 0 N N . . . . 9.614 . -13.464 . 18.327 . 5.066 0.604 2.176 22 . 52761 5FW HAD HAD HAD HAD . H . . N 0 . . . 1 N N . . . . 11.398 . -11.806 . 19.643 . 3.262 0.601 -0.885 23 . 52761 5FW HAF1 HAF1 HAF1 HAF1 . H . . N 0 . . . 0 N N . . . . 9.144 . -10.905 . 18.022 . 1.379 -1.121 0.591 24 . 52761 5FW HAF2 HAF2 HAF2 HAF2 . H . . N 0 . . . 0 N N . . . . 9.111 . -12.167 . 19.302 . 1.569 0.629 0.859 25 . 52761 5FW HAE HAE HAE HAE . H . . N 0 . . . 1 N N . . . . 9.944 . -9.248 . 19.737 . 0.753 -0.691 -1.770 26 . 52761 5FW HAA HAA HAA HAA . H . . N 0 . . . 1 N N . . . . 10.838 . -10.690 . 21.259 . 0.982 2.112 -1.050 27 . 52761 5FW HAK HAK HAK HAK . H . . N 0 . . . 1 N N . . . . 7.782 . -9.005 . 18.172 . -1.159 -1.866 -0.948 28 . 52761 5FW HAL HAL HAL HAL . H . . N 0 . . . 1 N N . . . . 7.685 . -10.583 . 22.175 . -0.576 2.241 0.044 29 . 52761 5FW HAN HAN HAN HAN . H . . N 0 . . . 1 N N . . . . 5.258 . -10.070 . 22.316 . -2.878 2.368 0.906 30 . 52761 5FW HAC HAC HAC HAC . H . . N 0 . . . 1 N N . . . . 3.569 . -8.893 . 21.290 . -5.248 0.647 0.272 31 . 52761 5FW HAB HAB HAB HAB . H . . N 0 . . . 1 N N . . . . 4.319 . -8.231 . 18.321 . -3.575 -2.527 0.697 32 . 52761 5FW stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING CAI CAG N N 1 . 52761 5FW 2 . SING CAG CAJ N N 2 . 52761 5FW 3 . SING CAG NAD N N 3 . 52761 5FW 4 . SING NAD CAF N N 4 . 52761 5FW 5 . SING CAF CAE N N 5 . 52761 5FW 6 . SING CAE OAA N N 6 . 52761 5FW 7 . SING CAE CAH N N 7 . 52761 5FW 8 . SING CAH CAK Y N 8 . 52761 5FW 9 . DOUB CAH CAL Y N 9 . 52761 5FW 10 . DOUB CAK CAM Y N 10 . 52761 5FW 11 . SING CAL CAN Y N 11 . 52761 5FW 12 . DOUB CAN CAO Y N 12 . 52761 5FW 13 . SING CAO OAC N N 13 . 52761 5FW 14 . SING CAO CAM Y N 14 . 52761 5FW 15 . SING CAM OAB N N 15 . 52761 5FW 16 . SING CAI HAI1 N N 16 . 52761 5FW 17 . SING CAI HAI2 N N 17 . 52761 5FW 18 . SING CAI HAI3 N N 18 . 52761 5FW 19 . SING CAG HAG N N 19 . 52761 5FW 20 . SING CAJ HAJ1 N N 20 . 52761 5FW 21 . SING CAJ HAJ2 N N 21 . 52761 5FW 22 . SING CAJ HAJ3 N N 22 . 52761 5FW 23 . SING NAD HAD N N 23 . 52761 5FW 24 . SING CAF HAF1 N N 24 . 52761 5FW 25 . SING CAF HAF2 N N 25 . 52761 5FW 26 . SING CAE HAE N N 26 . 52761 5FW 27 . SING OAA HAA N N 27 . 52761 5FW 28 . SING CAK HAK N N 28 . 52761 5FW 29 . SING CAL HAL N N 29 . 52761 5FW 30 . SING CAN HAN N N 30 . 52761 5FW 31 . SING OAC HAC N N 31 . 52761 5FW 32 . SING OAB HAB N N 32 . 52761 5FW stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52761 _Sample.ID 1 _Sample.Name 15NW_YY-b1AR_isoprenaline _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 YY-b1AR [U-15N]-Trp . . 1 $entity_1 . . 100 . . uM . . . . 52761 1 2 isoprenaline 'natural abundance' . . 2 $entity_5FW . . 1 . . mM . . . . 52761 1 3 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 52761 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 52761 1 5 DM 'natural abundance' . . . . . . '> 0.1' . . % . . . . 52761 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 52761 _Sample.ID 2 _Sample.Name 15NI_YY-b1AR_isoprenaline _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 YY-b1AR [U-15N]-Ile . . 1 $entity_1 . . 100 . . uM . . . . 52761 2 2 isoprenaline 'natural abundance' . . 2 $entity_5FW . . 1 . . mM . . . . 52761 2 3 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 52761 2 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 52761 2 5 DM 'natural abundance' . . . . . . '> 0.1' . . % . . . . 52761 2 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 52761 _Sample_condition_list.ID 1 _Sample_condition_list.Name 15NW_YY-b1AR_isoprenaline _Sample_condition_list.Details . 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 pH 7.5 . pH 52761 1 pressure 1 . atm 52761 1 temperature 304 . K 52761 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 52761 _Sample_condition_list.ID 2 _Sample_condition_list.Name 15NI_YY-b1AR_isoprenaline _Sample_condition_list.Details . 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 pH 7.5 . pH 52761 2 pressure 1 . atm 52761 2 temperature 304 . K 52761 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52761 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52761 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52761 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52761 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52761 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52761 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 52761 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 900' _NMR_spectrometer.Details 'TCI probe head' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 52761 _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-15N TROSY' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52761 1 2 '2D 1H-15N TROSY' yes no no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52761 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '2D 1H-15N TROSY' 15NW_YY-b1AR_isoprenaline.zip . 'Time-domain (raw spectral data)' . 'subdirectory add_nmr contains NMRPipe processing data' 52761 1 2 '2D 1H-15N TROSY' 15NI_YY-b1AR_isoprenaline.zip . 'Time-domain (raw spectral data)' . 'subdirectory add_nmr contains NMRPipe processing data' 52761 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 52761 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name H2O _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 H 1 water protons . . . . ppm 4.71 internal direct 1 . . . . . 52761 1 N 15 water protons . . . . ppm 4.71 internal indirect 0.101329118 . . . . . 52761 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 52761 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '[15N-Trp] YY-b1AR in complex with isoprenaline' _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 'contains chemical shifts of one of the two conformations: preactive state' _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-15N TROSY' . . . 52761 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 . . 52761 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 10 10 TRP H H 1 8.887 . . 1 . . . . . 40 TRP H . 52761 1 2 . 1 . 1 10 10 TRP HE1 H 1 10.615 . . 1 . . . . . 40 TRP HE1 . 52761 1 3 . 1 . 1 10 10 TRP N N 15 125.776 . . 1 . . . . . 40 TRP N . 52761 1 4 . 1 . 1 10 10 TRP NE1 N 15 131.390 . . 1 . . . . . 40 TRP NE1 . 52761 1 5 . 1 . 1 77 77 TRP H H 1 8.191 . . 1 . . . . . 107 TRP H . 52761 1 6 . 1 . 1 77 77 TRP HE1 H 1 10.721 . . 1 . . . . . 107 TRP HE1 . 52761 1 7 . 1 . 1 77 77 TRP N N 15 122.050 . . 1 . . . . . 107 TRP N . 52761 1 8 . 1 . 1 77 77 TRP NE1 N 15 130.443 . . 1 . . . . . 107 TRP NE1 . 52761 1 9 . 1 . 1 79 79 TRP H H 1 7.159 . . 1 . . . . . 109 TRP H . 52761 1 10 . 1 . 1 79 79 TRP HE1 H 1 10.490 . . 1 . . . . . 109 TRP HE1 . 52761 1 11 . 1 . 1 79 79 TRP N N 15 111.313 . . 1 . . . . . 109 TRP N . 52761 1 12 . 1 . 1 79 79 TRP NE1 N 15 131.432 . . 1 . . . . . 109 TRP NE1 . 52761 1 13 . 1 . 1 87 87 TRP H H 1 8.831 . . 1 . . . . . 117 TRP H . 52761 1 14 . 1 . 1 87 87 TRP HE1 H 1 8.794 . . 1 . . . . . 117 TRP HE1 . 52761 1 15 . 1 . 1 87 87 TRP N N 15 121.456 . . 1 . . . . . 117 TRP N . 52761 1 16 . 1 . 1 87 87 TRP NE1 N 15 124.861 . . 1 . . . . . 117 TRP NE1 . 52761 1 17 . 1 . 1 136 136 TRP H H 1 8.050 . . 1 . . . . . 166 TRP H . 52761 1 18 . 1 . 1 136 136 TRP HE1 H 1 9.933 . . 1 . . . . . 166 TRP HE1 . 52761 1 19 . 1 . 1 136 136 TRP N N 15 121.958 . . 1 . . . . . 166 TRP N . 52761 1 20 . 1 . 1 136 136 TRP NE1 N 15 127.755 . . 1 . . . . . 166 TRP NE1 . 52761 1 21 . 1 . 1 151 151 TRP H H 1 9.344 . . 1 . . . . . 181 TRP H . 52761 1 22 . 1 . 1 151 151 TRP HE1 H 1 10.161 . . 1 . . . . . 181 TRP HE1 . 52761 1 23 . 1 . 1 151 151 TRP N N 15 126.806 . . 1 . . . . . 181 TRP N . 52761 1 24 . 1 . 1 151 151 TRP NE1 N 15 130.015 . . 1 . . . . . 181 TRP NE1 . 52761 1 25 . 1 . 1 152 152 TRP H H 1 8.203 . . 1 . . . . . 182 TRP H . 52761 1 26 . 1 . 1 152 152 TRP HE1 H 1 10.351 . . 1 . . . . . 182 TRP HE1 . 52761 1 27 . 1 . 1 152 152 TRP N N 15 120.005 . . 1 . . . . . 182 TRP N . 52761 1 28 . 1 . 1 152 152 TRP NE1 N 15 131.231 . . 1 . . . . . 182 TRP NE1 . 52761 1 29 . 1 . 1 245 245 TRP H H 1 7.396 . . 1 . . . . . 303 TRP H . 52761 1 30 . 1 . 1 245 245 TRP HE1 H 1 10.679 . . 1 . . . . . 303 TRP HE1 . 52761 1 31 . 1 . 1 245 245 TRP N N 15 115.485 . . 1 . . . . . 303 TRP N . 52761 1 32 . 1 . 1 245 245 TRP NE1 N 15 130.455 . . 1 . . . . . 303 TRP NE1 . 52761 1 33 . 1 . 1 265 265 TRP H H 1 8.082 . . 1 . . . . . 323 TRP H . 52761 1 34 . 1 . 1 265 265 TRP HE1 H 1 10.138 . . 1 . . . . . 323 TRP HE1 . 52761 1 35 . 1 . 1 265 265 TRP N N 15 114.538 . . 1 . . . . . 323 TRP N . 52761 1 36 . 1 . 1 265 265 TRP NE1 N 15 129.753 . . 1 . . . . . 323 TRP NE1 . 52761 1 37 . 1 . 1 272 272 TRP HE1 H 1 10.189 . . 1 . . . . . 330 TRP HE1 . 52761 1 38 . 1 . 1 272 272 TRP NE1 N 15 129.247 . . 1 . . . . . 330 TRP NE1 . 52761 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 52761 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name '[15N-Trp] YY-b1AR in complex with isoprenaline' _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 'contains chemical shifts of one of the two conformations: active state' _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-15N TROSY' . . . 52761 2 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 . . 52761 2 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 87 87 TRP H H 1 8.916 . . 1 . . . . . 117 TRP H . 52761 2 2 . 1 . 1 87 87 TRP HE1 H 1 10.039 . . 1 . . . . . 117 TRP HE1 . 52761 2 3 . 1 . 1 87 87 TRP N N 15 121.471 . . 1 . . . . . 117 TRP N . 52761 2 4 . 1 . 1 87 87 TRP NE1 N 15 128.541 . . 1 . . . . . 117 TRP NE1 . 52761 2 5 . 1 . 1 265 265 TRP H H 1 7.977 . . 1 . . . . . 323 TRP H . 52761 2 6 . 1 . 1 265 265 TRP N N 15 114.324 . . 1 . . . . . 323 TRP N . 52761 2 7 . 1 . 1 272 272 TRP H H 1 8.072 . . 1 . . . . . 330 TRP H . 52761 2 8 . 1 . 1 272 272 TRP N N 15 119.892 . . 1 . . . . . 330 TRP N . 52761 2 stop_ save_ save_assigned_chemical_shifts_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 52761 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name '[15N-Ile] YY-b1AR in complex with isoprenaline' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 'contains chemical shifts of one of the two conformations: preactive state' _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 2 '2D 1H-15N TROSY' . . . 52761 3 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 . . 52761 3 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 25 25 ILE H H 1 8.505 . . 1 . . . . . 55 ILE H . 52761 3 2 . 1 . 1 25 25 ILE N N 15 119.302 . . 1 . . . . . 55 ILE N . 52761 3 3 . 1 . 1 33 33 ILE H H 1 7.903 . . 1 . . . . . 63 ILE H . 52761 3 4 . 1 . 1 33 33 ILE N N 15 119.054 . . 1 . . . . . 63 ILE N . 52761 3 5 . 1 . 1 36 36 ILE H H 1 8.116 . . 1 . . . . . 66 ILE H . 52761 3 6 . 1 . 1 36 36 ILE N N 15 119.081 . . 1 . . . . . 66 ILE N . 52761 3 7 . 1 . 1 105 105 ILE H H 1 8.595 . . 1 . . . . . 135 ILE H . 52761 3 8 . 1 . 1 105 105 ILE N N 15 120.392 . . 1 . . . . . 135 ILE N . 52761 3 9 . 1 . 1 107 107 ILE H H 1 8.133 . . 1 . . . . . 137 ILE H . 52761 3 10 . 1 . 1 107 107 ILE N N 15 120.744 . . 1 . . . . . 137 ILE N . 52761 3 11 . 1 . 1 113 113 ILE H H 1 7.779 . . 1 . . . . . 143 ILE H . 52761 3 12 . 1 . 1 113 113 ILE N N 15 113.656 . . 1 . . . . . 143 ILE N . 52761 3 13 . 1 . 1 131 131 ILE H H 1 8.854 . . 1 . . . . . 161 ILE H . 52761 3 14 . 1 . 1 131 131 ILE N N 15 124.380 . . 1 . . . . . 161 ILE N . 52761 3 15 . 1 . 1 132 132 ILE H H 1 8.211 . . 1 . . . . . 162 ILE H . 52761 3 16 . 1 . 1 132 132 ILE N N 15 120.604 . . 1 . . . . . 162 ILE N . 52761 3 17 . 1 . 1 138 138 ILE H H 1 8.912 . . 1 . . . . . 168 ILE H . 52761 3 18 . 1 . 1 138 138 ILE N N 15 118.107 . . 1 . . . . . 168 ILE N . 52761 3 19 . 1 . 1 147 147 ILE H H 1 6.636 . . 1 . . . . . 177 ILE H . 52761 3 20 . 1 . 1 147 147 ILE N N 15 113.534 . . 1 . . . . . 177 ILE N . 52761 3 21 . 1 . 1 179 179 ILE H H 1 8.110 . . 1 . . . . . 209 ILE H . 52761 3 22 . 1 . 1 179 179 ILE N N 15 117.762 . . 1 . . . . . 209 ILE N . 52761 3 23 . 1 . 1 183 183 ILE H H 1 8.433 . . 1 . . . . . 213 ILE H . 52761 3 24 . 1 . 1 183 183 ILE N N 15 122.546 . . 1 . . . . . 213 ILE N . 52761 3 25 . 1 . 1 188 188 ILE H H 1 8.786 . . 1 . . . . . 218 ILE H . 52761 3 26 . 1 . 1 188 188 ILE N N 15 114.789 . . 1 . . . . . 218 ILE N . 52761 3 27 . 1 . 1 192 192 ILE H H 1 8.284 . . 1 . . . . . 222 ILE H . 52761 3 28 . 1 . 1 192 192 ILE N N 15 118.093 . . 1 . . . . . 222 ILE N . 52761 3 29 . 1 . 1 194 194 ILE H H 1 8.480 . . 1 . . . . . 224 ILE H . 52761 3 30 . 1 . 1 194 194 ILE N N 15 118.276 . . 1 . . . . . 224 ILE N . 52761 3 31 . 1 . 1 208 208 ILE H H 1 7.736 . . 1 . . . . . 238 ILE H . 52761 3 32 . 1 . 1 208 208 ILE N N 15 118.486 . . 1 . . . . . 238 ILE N . 52761 3 33 . 1 . 1 211 211 ILE H H 1 7.719 . . 1 . . . . . 241 ILE H . 52761 3 34 . 1 . 1 211 211 ILE N N 15 121.199 . . 1 . . . . . 241 ILE N . 52761 3 35 . 1 . 1 236 236 ILE H H 1 8.211 . . 1 . . . . . 294 ILE H . 52761 3 36 . 1 . 1 236 236 ILE N N 15 122.674 . . 1 . . . . . 294 ILE N . 52761 3 37 . 1 . 1 237 237 ILE H H 1 7.734 . . 1 . . . . . 295 ILE H . 52761 3 38 . 1 . 1 237 237 ILE N N 15 123.326 . . 1 . . . . . 295 ILE N . 52761 3 39 . 1 . 1 253 253 ILE H H 1 6.853 . . 1 . . . . . 311 ILE H . 52761 3 40 . 1 . 1 253 253 ILE N N 15 112.827 . . 1 . . . . . 311 ILE N . 52761 3 41 . 1 . 1 283 283 ILE H H 1 6.278 . . 1 . . . . . 341 ILE H . 52761 3 42 . 1 . 1 283 283 ILE N N 15 110.549 . . 1 . . . . . 341 ILE N . 52761 3 43 . 1 . 1 284 284 ILE H H 1 8.139 . . 1 . . . . . 342 ILE H . 52761 3 44 . 1 . 1 284 284 ILE N N 15 118.563 . . 1 . . . . . 342 ILE N . 52761 3 stop_ save_ save_assigned_chemical_shifts_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_4 _Assigned_chem_shift_list.Entry_ID 52761 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Name '[15N-Ile] YY-b1AR in complex with isoprenaline' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 'contains chemical shifts of one of the two conformations: active state' _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 2 '2D 1H-15N TROSY' . . . 52761 4 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 . . 52761 4 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 25 25 ILE H H 1 8.243 . . 1 . . . . . 55 ILE H . 52761 4 2 . 1 . 1 25 25 ILE N N 15 117.971 . . 1 . . . . . 55 ILE N . 52761 4 3 . 1 . 1 33 33 ILE H H 1 8.023 . . 1 . . . . . 63 ILE H . 52761 4 4 . 1 . 1 33 33 ILE N N 15 119.072 . . 1 . . . . . 63 ILE N . 52761 4 5 . 1 . 1 36 36 ILE H H 1 8.400 . . 1 . . . . . 66 ILE H . 52761 4 6 . 1 . 1 36 36 ILE N N 15 120.506 . . 1 . . . . . 66 ILE N . 52761 4 7 . 1 . 1 105 105 ILE H H 1 8.406 . . 1 . . . . . 135 ILE H . 52761 4 8 . 1 . 1 105 105 ILE N N 15 121.518 . . 1 . . . . . 135 ILE N . 52761 4 9 . 1 . 1 107 107 ILE H H 1 7.845 . . 1 . . . . . 137 ILE H . 52761 4 10 . 1 . 1 107 107 ILE N N 15 119.054 . . 1 . . . . . 137 ILE N . 52761 4 11 . 1 . 1 113 113 ILE H H 1 7.836 . . 1 . . . . . 143 ILE H . 52761 4 12 . 1 . 1 113 113 ILE N N 15 113.713 . . 1 . . . . . 143 ILE N . 52761 4 13 . 1 . 1 131 131 ILE H H 1 8.688 . . 1 . . . . . 161 ILE H . 52761 4 14 . 1 . 1 131 131 ILE N N 15 124.331 . . 1 . . . . . 161 ILE N . 52761 4 15 . 1 . 1 138 138 ILE H H 1 8.804 . . 1 . . . . . 168 ILE H . 52761 4 16 . 1 . 1 138 138 ILE N N 15 119.314 . . 1 . . . . . 168 ILE N . 52761 4 17 . 1 . 1 183 183 ILE H H 1 8.530 . . 1 . . . . . 213 ILE H . 52761 4 18 . 1 . 1 183 183 ILE N N 15 123.263 . . 1 . . . . . 213 ILE N . 52761 4 19 . 1 . 1 188 188 ILE H H 1 8.922 . . 1 . . . . . 218 ILE H . 52761 4 20 . 1 . 1 188 188 ILE N N 15 115.532 . . 1 . . . . . 218 ILE N . 52761 4 21 . 1 . 1 208 208 ILE H H 1 7.904 . . 1 . . . . . 238 ILE H . 52761 4 22 . 1 . 1 208 208 ILE N N 15 119.812 . . 1 . . . . . 238 ILE N . 52761 4 23 . 1 . 1 211 211 ILE H H 1 7.871 . . 1 . . . . . 241 ILE H . 52761 4 24 . 1 . 1 211 211 ILE N N 15 121.211 . . 1 . . . . . 241 ILE N . 52761 4 25 . 1 . 1 253 253 ILE H H 1 6.787 . . 1 . . . . . 311 ILE H . 52761 4 26 . 1 . 1 253 253 ILE N N 15 112.574 . . 1 . . . . . 311 ILE N . 52761 4 stop_ save_