data_53029 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53029 _Entry.Title ; NMR chemical shifts and assignments for the 15N-tyrosine-labeled YY-b1AR construct of the Turkey b1-adrenergic receptor in complex with carvedilol in the presence of G protein-mimicking Nb80 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-04-14 _Entry.Accession_date 2025-04-14 _Entry.Last_release_date 2025-04-15 _Entry.Original_release_date 2025-04-15 _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 Ivana Petrovic . . . . 53029 2 Meltem Tatli . . . . 53029 3 Samit Desai . . . . 53029 4 Anne Grahl . . . . 53029 5 Dongchun Ni . . . . 53029 6 Henning Stahlberg . . . . 53029 7 Anne Spang . . . . 53029 8 Stephan Grzesiek . . . . 53029 9 Layara Abiko . A. . . 53029 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53029 spectral_peak_list 1 53029 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 9 53029 '1H chemical shifts' 9 53029 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 . . 2025-04-28 . original BMRB . 53029 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53017 ; 15N-Tyrosine and 15N-Valine Labeled YY-b1AR Construct of the Turkey b1-Adrenergic Receptor in Complex with the Full Agonist Isoprenaline ; 53029 BMRB 53026 '15N-tyrosine and 15N-valine labeled YY-b1AR construct of the turkey b1-adrenergic receptor in complex with carvedilol' 53029 BMRB 53027 '15N-tyrosine and 15N-valine labeled YY-b1AR construct of the turkey b1-adrenergic receptor in complex with the cyanopindolol' 53029 BMRB 53028 ; 15N-tyrosine- and 15N-valine-labeled YY-b1AR construct of the Turkey b1-adrenergic receptor in complex with isoprenaline and the G protein-mimicking Nb80 ; 53029 BMRB 53030 ; 15N-tyrosine-labeled YY-b1AR construct of the Turkey b1-adrenergic receptor in complex with carvedilol in the presence of G protein-mimicking miniGs ; 53029 BMRB 53031 ; 15N-tyrosine- and 15N-valine-labeled YY-b1AR construct of the Turkey b1-adrenergic receptor in complex with carvedilol, arrestin2, and the phosphopeptide V2Rpp ; 53029 BMRB 53032 '15N-valine labeled TS-b1AR construct of the Turkey b1-adrenergic receptor in complex with carvedilol' 53029 BMRB 53033 ; 15N-valine labeled TS-b1AR construct of the Turkey b1-adrenergic receptor in complex with carvedilol, arrestin2, and the phosphopeptide V2Rpp ; 53029 BMRB 53034 '15N-tyrosine labeled V129I-b1AR construct of the Turkey B1-adrenergic receptor in complex with isoprenaline' 53029 BMRB 53035 ; 15N-tyrosine labeled V129I-b1AR construct of the Turkey B1-adrenergic receptor in complex with isoprenaline and the G protein mimicking Nb80 ; 53029 BMRB 53036 ; 15N-tyrosine labeled V129I-b1AR construct of the Turkey B1-adrenergic receptor in complex with isoprenaline, arrestin2, and the phosphopeptide V2Rpp ; 53029 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53029 _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 ; Arrestin recognizes GPCRs independently of the receptor state ; _Citation.Status 'in press' _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _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 Ivana Petrovic . . . . 53029 1 2 Meltem Tatli . . . . 53029 1 3 Samit Desai . . . . 53029 1 4 Anne Grahl . . . . 53029 1 5 Dongchun Ni . . . . 53029 1 6 Henning Stahlberg . . . . 53029 1 7 Anne Spang . . . . 53029 1 8 Stephan Grzesiek . . . . 53029 1 9 Layara Abiko . A. . . 53029 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'G protein-coupled receptor' 53029 1 'arrestin promiscuity' 53029 1 'arrestin recruitment' 53029 1 'b1-adrenergic receptor' 53029 1 'biased agonism' 53029 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53029 _Assembly.ID 1 _Assembly.Name 'YY-b1-adrenergic receptor in complex with carvedilol in the presence of Nb80' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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-b1-adrenergic receptor in complex with isoprenaline, conformer 1' 1 $entity_1 . . yes native no no . . . 53029 1 2 Nb80 2 $entity_2 . . yes native no no . . . 53029 1 3 Carvedilol 3 $entity_CVD . . no native no no . . . 53029 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53029 _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 ; The sequence numbering starts at methionine 31. The B1AR sequence comprises residues 33-367, with deletions of residues 246-274 and the inclusion of stabilizing point mutations. For accurate residue numbering, please refer to the provided residue table (residue_table_YYB1AR.xlsx). ; _Entity.Polymer_author_seq_details ; YY refers to the native residues Y227 (5x58) and Y343 (7x53), which were reintroduced from the fully thermostabilized Turkey_TS-B1AR construct. ; _Entity.Ambiguous_conformational_states no _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'G-protein coupled receptor' 53029 1 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 31 MET . 53029 1 2 32 GLY . 53029 1 3 33 ALA . 53029 1 4 34 GLU . 53029 1 5 35 LEU . 53029 1 6 36 LEU . 53029 1 7 37 SER . 53029 1 8 38 GLN . 53029 1 9 39 GLN . 53029 1 10 40 TRP . 53029 1 11 41 GLU . 53029 1 12 42 ALA . 53029 1 13 43 GLY . 53029 1 14 44 MET . 53029 1 15 45 SER . 53029 1 16 46 LEU . 53029 1 17 47 LEU . 53029 1 18 48 MET . 53029 1 19 49 ALA . 53029 1 20 50 LEU . 53029 1 21 51 VAL . 53029 1 22 52 VAL . 53029 1 23 53 LEU . 53029 1 24 54 LEU . 53029 1 25 55 ILE . 53029 1 26 56 VAL . 53029 1 27 57 ALA . 53029 1 28 58 GLY . 53029 1 29 59 ASN . 53029 1 30 60 VAL . 53029 1 31 61 LEU . 53029 1 32 62 VAL . 53029 1 33 63 ILE . 53029 1 34 64 ALA . 53029 1 35 65 ALA . 53029 1 36 66 ILE . 53029 1 37 67 GLY . 53029 1 38 68 SER . 53029 1 39 69 THR . 53029 1 40 70 GLN . 53029 1 41 71 ARG . 53029 1 42 72 LEU . 53029 1 43 73 GLN . 53029 1 44 74 THR . 53029 1 45 75 LEU . 53029 1 46 76 THR . 53029 1 47 77 ASN . 53029 1 48 78 LEU . 53029 1 49 79 PHE . 53029 1 50 80 ILE . 53029 1 51 81 THR . 53029 1 52 82 SER . 53029 1 53 83 LEU . 53029 1 54 84 ALA . 53029 1 55 85 CYS . 53029 1 56 86 ALA . 53029 1 57 87 ASP . 53029 1 58 88 LEU . 53029 1 59 89 VAL . 53029 1 60 90 VAL . 53029 1 61 91 GLY . 53029 1 62 92 LEU . 53029 1 63 93 LEU . 53029 1 64 94 VAL . 53029 1 65 95 VAL . 53029 1 66 96 PRO . 53029 1 67 97 PHE . 53029 1 68 98 GLY . 53029 1 69 99 ALA . 53029 1 70 100 THR . 53029 1 71 101 LEU . 53029 1 72 102 VAL . 53029 1 73 103 VAL . 53029 1 74 104 ARG . 53029 1 75 105 GLY . 53029 1 76 106 THR . 53029 1 77 107 TRP . 53029 1 78 108 LEU . 53029 1 79 109 TRP . 53029 1 80 110 GLY . 53029 1 81 111 SER . 53029 1 82 112 PHE . 53029 1 83 113 LEU . 53029 1 84 114 CYS . 53029 1 85 115 GLU . 53029 1 86 116 LEU . 53029 1 87 117 TRP . 53029 1 88 118 THR . 53029 1 89 119 SER . 53029 1 90 120 LEU . 53029 1 91 121 ASP . 53029 1 92 122 VAL . 53029 1 93 123 LEU . 53029 1 94 124 CYS . 53029 1 95 125 VAL . 53029 1 96 126 THR . 53029 1 97 127 ALA . 53029 1 98 128 SER . 53029 1 99 129 VAL . 53029 1 100 130 GLU . 53029 1 101 131 THR . 53029 1 102 132 LEU . 53029 1 103 133 CYS . 53029 1 104 134 VAL . 53029 1 105 135 ILE . 53029 1 106 136 ALA . 53029 1 107 137 ILE . 53029 1 108 138 ASP . 53029 1 109 139 ARG . 53029 1 110 140 TYR . 53029 1 111 141 LEU . 53029 1 112 142 ALA . 53029 1 113 143 ILE . 53029 1 114 144 THR . 53029 1 115 145 SER . 53029 1 116 146 PRO . 53029 1 117 147 PHE . 53029 1 118 148 ARG . 53029 1 119 149 TYR . 53029 1 120 150 GLN . 53029 1 121 151 SER . 53029 1 122 152 LEU . 53029 1 123 153 MET . 53029 1 124 154 THR . 53029 1 125 155 ARG . 53029 1 126 156 ALA . 53029 1 127 157 ARG . 53029 1 128 158 ALA . 53029 1 129 159 LYS . 53029 1 130 160 VAL . 53029 1 131 161 ILE . 53029 1 132 162 ILE . 53029 1 133 163 CYS . 53029 1 134 164 THR . 53029 1 135 165 VAL . 53029 1 136 166 TRP . 53029 1 137 167 ALA . 53029 1 138 168 ILE . 53029 1 139 169 SER . 53029 1 140 170 ALA . 53029 1 141 171 LEU . 53029 1 142 172 VAL . 53029 1 143 173 SER . 53029 1 144 174 PHE . 53029 1 145 175 LEU . 53029 1 146 176 PRO . 53029 1 147 177 ILE . 53029 1 148 178 MET . 53029 1 149 179 MET . 53029 1 150 180 HIS . 53029 1 151 181 TRP . 53029 1 152 182 TRP . 53029 1 153 183 ARG . 53029 1 154 184 ASP . 53029 1 155 185 GLU . 53029 1 156 186 ASP . 53029 1 157 187 PRO . 53029 1 158 188 GLN . 53029 1 159 189 ALA . 53029 1 160 190 LEU . 53029 1 161 191 LYS . 53029 1 162 192 CYS . 53029 1 163 193 TYR . 53029 1 164 194 GLN . 53029 1 165 195 ASP . 53029 1 166 196 PRO . 53029 1 167 197 GLY . 53029 1 168 198 CYS . 53029 1 169 199 CYS . 53029 1 170 200 GLU . 53029 1 171 201 PHE . 53029 1 172 202 VAL . 53029 1 173 203 THR . 53029 1 174 204 ASN . 53029 1 175 205 ARG . 53029 1 176 206 ALA . 53029 1 177 207 TYR . 53029 1 178 208 ALA . 53029 1 179 209 ILE . 53029 1 180 210 ALA . 53029 1 181 211 SER . 53029 1 182 212 SER . 53029 1 183 213 ILE . 53029 1 184 214 ILE . 53029 1 185 215 SER . 53029 1 186 216 PHE . 53029 1 187 217 TYR . 53029 1 188 218 ILE . 53029 1 189 219 PRO . 53029 1 190 220 LEU . 53029 1 191 221 LEU . 53029 1 192 222 ILE . 53029 1 193 223 MET . 53029 1 194 224 ILE . 53029 1 195 225 PHE . 53029 1 196 226 VAL . 53029 1 197 227 TYR . 53029 1 198 228 LEU . 53029 1 199 229 ARG . 53029 1 200 230 VAL . 53029 1 201 231 TYR . 53029 1 202 232 ARG . 53029 1 203 233 GLU . 53029 1 204 234 ALA . 53029 1 205 235 LYS . 53029 1 206 236 GLU . 53029 1 207 237 GLN . 53029 1 208 238 ILE . 53029 1 209 239 ARG . 53029 1 210 240 LYS . 53029 1 211 241 ILE . 53029 1 212 242 ASP . 53029 1 213 243 ARG . 53029 1 214 244 ALA . 53029 1 215 245 SER . 53029 1 216 246 LYS . 53029 1 217 275 ARG . 53029 1 218 276 LYS . 53029 1 219 277 THR . 53029 1 220 278 SER . 53029 1 221 279 ARG . 53029 1 222 280 VAL . 53029 1 223 281 MET . 53029 1 224 282 LEU . 53029 1 225 283 MET . 53029 1 226 284 ARG . 53029 1 227 285 GLU . 53029 1 228 286 HIS . 53029 1 229 287 LYS . 53029 1 230 288 ALA . 53029 1 231 289 LEU . 53029 1 232 290 LYS . 53029 1 233 291 THR . 53029 1 234 292 LEU . 53029 1 235 293 GLY . 53029 1 236 294 ILE . 53029 1 237 295 ILE . 53029 1 238 296 MET . 53029 1 239 297 GLY . 53029 1 240 298 VAL . 53029 1 241 299 PHE . 53029 1 242 300 THR . 53029 1 243 301 LEU . 53029 1 244 302 CYS . 53029 1 245 303 TRP . 53029 1 246 304 LEU . 53029 1 247 305 PRO . 53029 1 248 306 PHE . 53029 1 249 307 PHE . 53029 1 250 308 LEU . 53029 1 251 309 VAL . 53029 1 252 310 ASN . 53029 1 253 311 ILE . 53029 1 254 312 VAL . 53029 1 255 313 ASN . 53029 1 256 314 VAL . 53029 1 257 315 PHE . 53029 1 258 316 ASN . 53029 1 259 317 ARG . 53029 1 260 318 ASP . 53029 1 261 319 LEU . 53029 1 262 320 VAL . 53029 1 263 321 PRO . 53029 1 264 322 LYS . 53029 1 265 323 TRP . 53029 1 266 324 LEU . 53029 1 267 325 PHE . 53029 1 268 326 VAL . 53029 1 269 327 ALA . 53029 1 270 328 PHE . 53029 1 271 329 ASN . 53029 1 272 330 TRP . 53029 1 273 331 LEU . 53029 1 274 332 GLY . 53029 1 275 333 TYR . 53029 1 276 334 ALA . 53029 1 277 335 ASN . 53029 1 278 336 SER . 53029 1 279 337 ALA . 53029 1 280 338 MET . 53029 1 281 339 ASN . 53029 1 282 340 PRO . 53029 1 283 341 ILE . 53029 1 284 342 ILE . 53029 1 285 343 TYR . 53029 1 286 344 CYS . 53029 1 287 345 ARG . 53029 1 288 346 SER . 53029 1 289 347 PRO . 53029 1 290 348 ASP . 53029 1 291 349 PHE . 53029 1 292 350 ARG . 53029 1 293 351 LYS . 53029 1 294 352 ALA . 53029 1 295 353 PHE . 53029 1 296 354 LYS . 53029 1 297 355 ARG . 53029 1 298 356 LEU . 53029 1 299 357 LEU . 53029 1 300 358 ALA . 53029 1 301 359 PHE . 53029 1 302 360 PRO . 53029 1 303 361 ARG . 53029 1 304 362 LYS . 53029 1 305 363 ALA . 53029 1 306 364 ASP . 53029 1 307 365 ARG . 53029 1 308 366 ARG . 53029 1 309 367 LEU . 53029 1 310 368 HIS . 53029 1 311 369 HIS . 53029 1 312 370 HIS . 53029 1 313 371 HIS . 53029 1 314 372 HIS . 53029 1 315 373 HIS . 53029 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 53029 1 . GLY 2 2 53029 1 . ALA 3 3 53029 1 . GLU 4 4 53029 1 . LEU 5 5 53029 1 . LEU 6 6 53029 1 . SER 7 7 53029 1 . GLN 8 8 53029 1 . GLN 9 9 53029 1 . TRP 10 10 53029 1 . GLU 11 11 53029 1 . ALA 12 12 53029 1 . GLY 13 13 53029 1 . MET 14 14 53029 1 . SER 15 15 53029 1 . LEU 16 16 53029 1 . LEU 17 17 53029 1 . MET 18 18 53029 1 . ALA 19 19 53029 1 . LEU 20 20 53029 1 . VAL 21 21 53029 1 . VAL 22 22 53029 1 . LEU 23 23 53029 1 . LEU 24 24 53029 1 . ILE 25 25 53029 1 . VAL 26 26 53029 1 . ALA 27 27 53029 1 . GLY 28 28 53029 1 . ASN 29 29 53029 1 . VAL 30 30 53029 1 . LEU 31 31 53029 1 . VAL 32 32 53029 1 . ILE 33 33 53029 1 . ALA 34 34 53029 1 . ALA 35 35 53029 1 . ILE 36 36 53029 1 . GLY 37 37 53029 1 . SER 38 38 53029 1 . THR 39 39 53029 1 . GLN 40 40 53029 1 . ARG 41 41 53029 1 . LEU 42 42 53029 1 . GLN 43 43 53029 1 . THR 44 44 53029 1 . LEU 45 45 53029 1 . THR 46 46 53029 1 . ASN 47 47 53029 1 . LEU 48 48 53029 1 . PHE 49 49 53029 1 . ILE 50 50 53029 1 . THR 51 51 53029 1 . SER 52 52 53029 1 . LEU 53 53 53029 1 . ALA 54 54 53029 1 . CYS 55 55 53029 1 . ALA 56 56 53029 1 . ASP 57 57 53029 1 . LEU 58 58 53029 1 . VAL 59 59 53029 1 . VAL 60 60 53029 1 . GLY 61 61 53029 1 . LEU 62 62 53029 1 . LEU 63 63 53029 1 . VAL 64 64 53029 1 . VAL 65 65 53029 1 . PRO 66 66 53029 1 . PHE 67 67 53029 1 . GLY 68 68 53029 1 . ALA 69 69 53029 1 . THR 70 70 53029 1 . LEU 71 71 53029 1 . VAL 72 72 53029 1 . VAL 73 73 53029 1 . ARG 74 74 53029 1 . GLY 75 75 53029 1 . THR 76 76 53029 1 . TRP 77 77 53029 1 . LEU 78 78 53029 1 . TRP 79 79 53029 1 . GLY 80 80 53029 1 . SER 81 81 53029 1 . PHE 82 82 53029 1 . LEU 83 83 53029 1 . CYS 84 84 53029 1 . GLU 85 85 53029 1 . LEU 86 86 53029 1 . TRP 87 87 53029 1 . THR 88 88 53029 1 . SER 89 89 53029 1 . LEU 90 90 53029 1 . ASP 91 91 53029 1 . VAL 92 92 53029 1 . LEU 93 93 53029 1 . CYS 94 94 53029 1 . VAL 95 95 53029 1 . THR 96 96 53029 1 . ALA 97 97 53029 1 . SER 98 98 53029 1 . VAL 99 99 53029 1 . GLU 100 100 53029 1 . THR 101 101 53029 1 . LEU 102 102 53029 1 . CYS 103 103 53029 1 . VAL 104 104 53029 1 . ILE 105 105 53029 1 . ALA 106 106 53029 1 . ILE 107 107 53029 1 . ASP 108 108 53029 1 . ARG 109 109 53029 1 . TYR 110 110 53029 1 . LEU 111 111 53029 1 . ALA 112 112 53029 1 . ILE 113 113 53029 1 . THR 114 114 53029 1 . SER 115 115 53029 1 . PRO 116 116 53029 1 . PHE 117 117 53029 1 . ARG 118 118 53029 1 . TYR 119 119 53029 1 . GLN 120 120 53029 1 . SER 121 121 53029 1 . LEU 122 122 53029 1 . MET 123 123 53029 1 . THR 124 124 53029 1 . ARG 125 125 53029 1 . ALA 126 126 53029 1 . ARG 127 127 53029 1 . ALA 128 128 53029 1 . LYS 129 129 53029 1 . VAL 130 130 53029 1 . ILE 131 131 53029 1 . ILE 132 132 53029 1 . CYS 133 133 53029 1 . THR 134 134 53029 1 . VAL 135 135 53029 1 . TRP 136 136 53029 1 . ALA 137 137 53029 1 . ILE 138 138 53029 1 . SER 139 139 53029 1 . ALA 140 140 53029 1 . LEU 141 141 53029 1 . VAL 142 142 53029 1 . SER 143 143 53029 1 . PHE 144 144 53029 1 . LEU 145 145 53029 1 . PRO 146 146 53029 1 . ILE 147 147 53029 1 . MET 148 148 53029 1 . MET 149 149 53029 1 . HIS 150 150 53029 1 . TRP 151 151 53029 1 . TRP 152 152 53029 1 . ARG 153 153 53029 1 . ASP 154 154 53029 1 . GLU 155 155 53029 1 . ASP 156 156 53029 1 . PRO 157 157 53029 1 . GLN 158 158 53029 1 . ALA 159 159 53029 1 . LEU 160 160 53029 1 . LYS 161 161 53029 1 . CYS 162 162 53029 1 . TYR 163 163 53029 1 . GLN 164 164 53029 1 . ASP 165 165 53029 1 . PRO 166 166 53029 1 . GLY 167 167 53029 1 . CYS 168 168 53029 1 . CYS 169 169 53029 1 . GLU 170 170 53029 1 . PHE 171 171 53029 1 . VAL 172 172 53029 1 . THR 173 173 53029 1 . ASN 174 174 53029 1 . ARG 175 175 53029 1 . ALA 176 176 53029 1 . TYR 177 177 53029 1 . ALA 178 178 53029 1 . ILE 179 179 53029 1 . ALA 180 180 53029 1 . SER 181 181 53029 1 . SER 182 182 53029 1 . ILE 183 183 53029 1 . ILE 184 184 53029 1 . SER 185 185 53029 1 . PHE 186 186 53029 1 . TYR 187 187 53029 1 . ILE 188 188 53029 1 . PRO 189 189 53029 1 . LEU 190 190 53029 1 . LEU 191 191 53029 1 . ILE 192 192 53029 1 . MET 193 193 53029 1 . ILE 194 194 53029 1 . PHE 195 195 53029 1 . VAL 196 196 53029 1 . TYR 197 197 53029 1 . LEU 198 198 53029 1 . ARG 199 199 53029 1 . VAL 200 200 53029 1 . TYR 201 201 53029 1 . ARG 202 202 53029 1 . GLU 203 203 53029 1 . ALA 204 204 53029 1 . LYS 205 205 53029 1 . GLU 206 206 53029 1 . GLN 207 207 53029 1 . ILE 208 208 53029 1 . ARG 209 209 53029 1 . LYS 210 210 53029 1 . ILE 211 211 53029 1 . ASP 212 212 53029 1 . ARG 213 213 53029 1 . ALA 214 214 53029 1 . SER 215 215 53029 1 . LYS 216 216 53029 1 . ARG 217 217 53029 1 . LYS 218 218 53029 1 . THR 219 219 53029 1 . SER 220 220 53029 1 . ARG 221 221 53029 1 . VAL 222 222 53029 1 . MET 223 223 53029 1 . LEU 224 224 53029 1 . MET 225 225 53029 1 . ARG 226 226 53029 1 . GLU 227 227 53029 1 . HIS 228 228 53029 1 . LYS 229 229 53029 1 . ALA 230 230 53029 1 . LEU 231 231 53029 1 . LYS 232 232 53029 1 . THR 233 233 53029 1 . LEU 234 234 53029 1 . GLY 235 235 53029 1 . ILE 236 236 53029 1 . ILE 237 237 53029 1 . MET 238 238 53029 1 . GLY 239 239 53029 1 . VAL 240 240 53029 1 . PHE 241 241 53029 1 . THR 242 242 53029 1 . LEU 243 243 53029 1 . CYS 244 244 53029 1 . TRP 245 245 53029 1 . LEU 246 246 53029 1 . PRO 247 247 53029 1 . PHE 248 248 53029 1 . PHE 249 249 53029 1 . LEU 250 250 53029 1 . VAL 251 251 53029 1 . ASN 252 252 53029 1 . ILE 253 253 53029 1 . VAL 254 254 53029 1 . ASN 255 255 53029 1 . VAL 256 256 53029 1 . PHE 257 257 53029 1 . ASN 258 258 53029 1 . ARG 259 259 53029 1 . ASP 260 260 53029 1 . LEU 261 261 53029 1 . VAL 262 262 53029 1 . PRO 263 263 53029 1 . LYS 264 264 53029 1 . TRP 265 265 53029 1 . LEU 266 266 53029 1 . PHE 267 267 53029 1 . VAL 268 268 53029 1 . ALA 269 269 53029 1 . PHE 270 270 53029 1 . ASN 271 271 53029 1 . TRP 272 272 53029 1 . LEU 273 273 53029 1 . GLY 274 274 53029 1 . TYR 275 275 53029 1 . ALA 276 276 53029 1 . ASN 277 277 53029 1 . SER 278 278 53029 1 . ALA 279 279 53029 1 . MET 280 280 53029 1 . ASN 281 281 53029 1 . PRO 282 282 53029 1 . ILE 283 283 53029 1 . ILE 284 284 53029 1 . TYR 285 285 53029 1 . CYS 286 286 53029 1 . ARG 287 287 53029 1 . SER 288 288 53029 1 . PRO 289 289 53029 1 . ASP 290 290 53029 1 . PHE 291 291 53029 1 . ARG 292 292 53029 1 . LYS 293 293 53029 1 . ALA 294 294 53029 1 . PHE 295 295 53029 1 . LYS 296 296 53029 1 . ARG 297 297 53029 1 . LEU 298 298 53029 1 . LEU 299 299 53029 1 . ALA 300 300 53029 1 . PHE 301 301 53029 1 . PRO 302 302 53029 1 . ARG 303 303 53029 1 . LYS 304 304 53029 1 . ALA 305 305 53029 1 . ASP 306 306 53029 1 . ARG 307 307 53029 1 . ARG 308 308 53029 1 . LEU 309 309 53029 1 . HIS 310 310 53029 1 . HIS 311 311 53029 1 . HIS 312 312 53029 1 . HIS 313 313 53029 1 . HIS 314 314 53029 1 . HIS 315 315 53029 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 53029 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 ; QVQLQESGGGLVQAGGSLRL SCAASGSIFSINTMGWYRQA PGKQRELVAAIHSGGSTNYA NSVKGRFTISRDNAANTVYL QMNSLKPEDTAVYYCNVKDY GAVLYEYDYWGQGTQVTVSS HHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _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 126 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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_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 . GLN . 53029 2 2 . VAL . 53029 2 3 . GLN . 53029 2 4 . LEU . 53029 2 5 . GLN . 53029 2 6 . GLU . 53029 2 7 . SER . 53029 2 8 . GLY . 53029 2 9 . GLY . 53029 2 10 . GLY . 53029 2 11 . LEU . 53029 2 12 . VAL . 53029 2 13 . GLN . 53029 2 14 . ALA . 53029 2 15 . GLY . 53029 2 16 . GLY . 53029 2 17 . SER . 53029 2 18 . LEU . 53029 2 19 . ARG . 53029 2 20 . LEU . 53029 2 21 . SER . 53029 2 22 . CYS . 53029 2 23 . ALA . 53029 2 24 . ALA . 53029 2 25 . SER . 53029 2 26 . GLY . 53029 2 27 . SER . 53029 2 28 . ILE . 53029 2 29 . PHE . 53029 2 30 . SER . 53029 2 31 . ILE . 53029 2 32 . ASN . 53029 2 33 . THR . 53029 2 34 . MET . 53029 2 35 . GLY . 53029 2 36 . TRP . 53029 2 37 . TYR . 53029 2 38 . ARG . 53029 2 39 . GLN . 53029 2 40 . ALA . 53029 2 41 . PRO . 53029 2 42 . GLY . 53029 2 43 . LYS . 53029 2 44 . GLN . 53029 2 45 . ARG . 53029 2 46 . GLU . 53029 2 47 . LEU . 53029 2 48 . VAL . 53029 2 49 . ALA . 53029 2 50 . ALA . 53029 2 51 . ILE . 53029 2 52 . HIS . 53029 2 53 . SER . 53029 2 54 . GLY . 53029 2 55 . GLY . 53029 2 56 . SER . 53029 2 57 . THR . 53029 2 58 . ASN . 53029 2 59 . TYR . 53029 2 60 . ALA . 53029 2 61 . ASN . 53029 2 62 . SER . 53029 2 63 . VAL . 53029 2 64 . LYS . 53029 2 65 . GLY . 53029 2 66 . ARG . 53029 2 67 . PHE . 53029 2 68 . THR . 53029 2 69 . ILE . 53029 2 70 . SER . 53029 2 71 . ARG . 53029 2 72 . ASP . 53029 2 73 . ASN . 53029 2 74 . ALA . 53029 2 75 . ALA . 53029 2 76 . ASN . 53029 2 77 . THR . 53029 2 78 . VAL . 53029 2 79 . TYR . 53029 2 80 . LEU . 53029 2 81 . GLN . 53029 2 82 . MET . 53029 2 83 . ASN . 53029 2 84 . SER . 53029 2 85 . LEU . 53029 2 86 . LYS . 53029 2 87 . PRO . 53029 2 88 . GLU . 53029 2 89 . ASP . 53029 2 90 . THR . 53029 2 91 . ALA . 53029 2 92 . VAL . 53029 2 93 . TYR . 53029 2 94 . TYR . 53029 2 95 . CYS . 53029 2 96 . ASN . 53029 2 97 . VAL . 53029 2 98 . LYS . 53029 2 99 . ASP . 53029 2 100 . TYR . 53029 2 101 . GLY . 53029 2 102 . ALA . 53029 2 103 . VAL . 53029 2 104 . LEU . 53029 2 105 . TYR . 53029 2 106 . GLU . 53029 2 107 . TYR . 53029 2 108 . ASP . 53029 2 109 . TYR . 53029 2 110 . TRP . 53029 2 111 . GLY . 53029 2 112 . GLN . 53029 2 113 . GLY . 53029 2 114 . THR . 53029 2 115 . GLN . 53029 2 116 . VAL . 53029 2 117 . THR . 53029 2 118 . VAL . 53029 2 119 . SER . 53029 2 120 . SER . 53029 2 121 . HIS . 53029 2 122 . HIS . 53029 2 123 . HIS . 53029 2 124 . HIS . 53029 2 125 . HIS . 53029 2 126 . HIS . 53029 2 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 . GLN 1 1 53029 2 . VAL 2 2 53029 2 . GLN 3 3 53029 2 . LEU 4 4 53029 2 . GLN 5 5 53029 2 . GLU 6 6 53029 2 . SER 7 7 53029 2 . GLY 8 8 53029 2 . GLY 9 9 53029 2 . GLY 10 10 53029 2 . LEU 11 11 53029 2 . VAL 12 12 53029 2 . GLN 13 13 53029 2 . ALA 14 14 53029 2 . GLY 15 15 53029 2 . GLY 16 16 53029 2 . SER 17 17 53029 2 . LEU 18 18 53029 2 . ARG 19 19 53029 2 . LEU 20 20 53029 2 . SER 21 21 53029 2 . CYS 22 22 53029 2 . ALA 23 23 53029 2 . ALA 24 24 53029 2 . SER 25 25 53029 2 . GLY 26 26 53029 2 . SER 27 27 53029 2 . ILE 28 28 53029 2 . PHE 29 29 53029 2 . SER 30 30 53029 2 . ILE 31 31 53029 2 . ASN 32 32 53029 2 . THR 33 33 53029 2 . MET 34 34 53029 2 . GLY 35 35 53029 2 . TRP 36 36 53029 2 . TYR 37 37 53029 2 . ARG 38 38 53029 2 . GLN 39 39 53029 2 . ALA 40 40 53029 2 . PRO 41 41 53029 2 . GLY 42 42 53029 2 . LYS 43 43 53029 2 . GLN 44 44 53029 2 . ARG 45 45 53029 2 . GLU 46 46 53029 2 . LEU 47 47 53029 2 . VAL 48 48 53029 2 . ALA 49 49 53029 2 . ALA 50 50 53029 2 . ILE 51 51 53029 2 . HIS 52 52 53029 2 . SER 53 53 53029 2 . GLY 54 54 53029 2 . GLY 55 55 53029 2 . SER 56 56 53029 2 . THR 57 57 53029 2 . ASN 58 58 53029 2 . TYR 59 59 53029 2 . ALA 60 60 53029 2 . ASN 61 61 53029 2 . SER 62 62 53029 2 . VAL 63 63 53029 2 . LYS 64 64 53029 2 . GLY 65 65 53029 2 . ARG 66 66 53029 2 . PHE 67 67 53029 2 . THR 68 68 53029 2 . ILE 69 69 53029 2 . SER 70 70 53029 2 . ARG 71 71 53029 2 . ASP 72 72 53029 2 . ASN 73 73 53029 2 . ALA 74 74 53029 2 . ALA 75 75 53029 2 . ASN 76 76 53029 2 . THR 77 77 53029 2 . VAL 78 78 53029 2 . TYR 79 79 53029 2 . LEU 80 80 53029 2 . GLN 81 81 53029 2 . MET 82 82 53029 2 . ASN 83 83 53029 2 . SER 84 84 53029 2 . LEU 85 85 53029 2 . LYS 86 86 53029 2 . PRO 87 87 53029 2 . GLU 88 88 53029 2 . ASP 89 89 53029 2 . THR 90 90 53029 2 . ALA 91 91 53029 2 . VAL 92 92 53029 2 . TYR 93 93 53029 2 . TYR 94 94 53029 2 . CYS 95 95 53029 2 . ASN 96 96 53029 2 . VAL 97 97 53029 2 . LYS 98 98 53029 2 . ASP 99 99 53029 2 . TYR 100 100 53029 2 . GLY 101 101 53029 2 . ALA 102 102 53029 2 . VAL 103 103 53029 2 . LEU 104 104 53029 2 . TYR 105 105 53029 2 . GLU 106 106 53029 2 . TYR 107 107 53029 2 . ASP 108 108 53029 2 . TYR 109 109 53029 2 . TRP 110 110 53029 2 . GLY 111 111 53029 2 . GLN 112 112 53029 2 . GLY 113 113 53029 2 . THR 114 114 53029 2 . GLN 115 115 53029 2 . VAL 116 116 53029 2 . THR 117 117 53029 2 . VAL 118 118 53029 2 . SER 119 119 53029 2 . SER 120 120 53029 2 . HIS 121 121 53029 2 . HIS 122 122 53029 2 . HIS 123 123 53029 2 . HIS 124 124 53029 2 . HIS 125 125 53029 2 . HIS 126 126 53029 2 stop_ save_ save_entity_CVD _Entity.Sf_category entity _Entity.Sf_framecode entity_CVD _Entity.Entry_ID 53029 _Entity.ID 3 _Entity.BMRB_code CVD _Entity.Name entity_CVD _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 CVD _Entity.Nonpolymer_comp_label $chem_comp_CVD _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 406.474 _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 (2S)-1-(8H-CARBAZOL-4-YLOXY)-3-[2-(2-METHOXYPHENOXY)ETHYLAMINO]PROPAN-2-OL BMRB 53029 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID (2S)-1-(8H-CARBAZOL-4-YLOXY)-3-[2-(2-METHOXYPHENOXY)ETHYLAMINO]PROPAN-2-OL BMRB 53029 3 CVD 'Three letter code' 53029 3 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 CVD $chem_comp_CVD 53029 3 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 53029 _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 . 'Meleagris gallopavo' turkey . . Eukaryota Metazoa Meleagris gallopavo . . . . . . . . . . . . . 53029 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 53029 _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 . . . baculovirus . . pFastBac1 . . . 53029 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CVD _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CVD _Chem_comp.Entry_ID 53029 _Chem_comp.ID CVD _Chem_comp.Provenance PDB _Chem_comp.Name (2S)-1-(8H-CARBAZOL-4-YLOXY)-3-[2-(2-METHOXYPHENOXY)ETHYLAMINO]PROPAN-2-OL _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CVD _Chem_comp.PDB_code CVD _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 CVD _Chem_comp.Number_atoms_all 56 _Chem_comp.Number_atoms_nh 30 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/t17-/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 CARVEDILOL _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C24 H26 N2 O4' _Chem_comp.Formula_weight 406.474 _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 4AMJ _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 COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O SMILES 'OpenEye OEToolkits' 1.7.6 53029 CVD COc1ccccc1OCCNC[C@@H](COc2cccc3c2c4ccccc4[nH]3)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 53029 CVD COc1ccccc1OCCNC[C@H](O)COc2cccc3[nH]c4ccccc4c23 SMILES_CANONICAL CACTVS 3.370 53029 CVD COc1ccccc1OCCNC[CH](O)COc2cccc3[nH]c4ccccc4c23 SMILES CACTVS 3.370 53029 CVD ; InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/t17-/m0/s1 ; InChI InChI 1.03 53029 CVD O(c4ccccc4OCCNCC(O)COc3cccc2c3c1c(cccc1)n2)C SMILES ACDLabs 12.01 53029 CVD OGHNVEJMJSYVRP-KRWDZBQOSA-N InChIKey InChI 1.03 53029 CVD 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 (2S)-1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 53029 CVD (2S)-1-(9H-carbazol-4-yloxy)-3-{[2-(2-methoxyphenoxy)ethyl]amino}propan-2-ol 'SYSTEMATIC NAME' ACDLabs 12.01 53029 CVD 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 O1 O1 O1 O1 . O . . N 0 . . . 1 N N . . . . 11.425 . -11.127 . 21.528 . -0.101 0.008 -0.607 1 . 53029 CVD C1 C1 C1 C1 . C . . S 0 . . . 1 N N . . . . 10.588 . -10.424 . 20.608 . 0.202 -1.014 0.345 2 . 53029 CVD C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 9.211 . -10.352 . 21.223 . 1.529 -1.679 -0.026 3 . 53029 CVD O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 8.341 . -9.828 . 20.207 . 2.588 -0.728 0.091 4 . 53029 CVD C3 C3 C3 C3 . C . . N 0 . . . 1 Y N . . . . 7.017 . -9.715 . 20.487 . 3.842 -1.160 -0.205 5 . 53029 CVD C14 C14 C14 C14 . C . . N 0 . . . 1 Y N . . . . 6.573 . -10.000 . 21.761 . 4.050 -2.471 -0.599 6 . 53029 CVD C13 C13 C13 C13 . C . . N 0 . . . 1 Y N . . . . 5.224 . -9.855 . 22.044 . 5.328 -2.912 -0.900 7 . 53029 CVD C12 C12 C12 C12 . C . . N 0 . . . 1 Y N . . . . 4.366 . -9.415 . 21.098 . 6.406 -2.056 -0.813 8 . 53029 CVD C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . 4.811 . -9.105 . 19.844 . 6.219 -0.734 -0.419 9 . 53029 CVD C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 6.139 . -9.218 . 19.547 . 4.926 -0.283 -0.119 10 . 53029 CVD C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 6.312 . -8.902 . 18.211 . 5.053 1.138 0.251 11 . 53029 CVD C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 7.441 . -8.853 . 17.431 . 4.138 2.110 0.647 12 . 53029 CVD C11 C11 C11 C11 . C . . N 0 . . . 1 Y N . . . . 7.355 . -8.415 . 16.077 . 4.575 3.386 0.933 13 . 53029 CVD C10 C10 C10 C10 . C . . N 0 . . . 1 Y N . . . . 6.145 . -8.050 . 15.547 . 5.920 3.702 0.828 14 . 53029 CVD C9 C9 C9 C9 . C . . N 0 . . . 1 Y N . . . . 5.002 . -8.137 . 16.363 . 6.837 2.749 0.438 15 . 53029 CVD C7 C7 C7 C7 . C . . N 0 . . . 1 Y N . . . . 5.094 . -8.525 . 17.689 . 6.415 1.456 0.145 16 . 53029 CVD N1 N1 N1 N1 . N . . N 0 . . . 1 Y N . . . . 4.191 . -8.694 . 18.712 . 7.099 0.319 -0.249 17 . 53029 CVD C15 C15 C15 C15 . C . . N 0 . . . 1 N N . . . . 10.455 . -11.224 . 19.312 . -0.913 -2.061 0.341 18 . 53029 CVD N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 11.700 . -12.011 . 19.128 . -2.187 -1.422 0.697 19 . 53029 CVD C16 C16 C16 C16 . C . . N 0 . . . 1 N N . . . . 11.726 . -12.571 . 17.729 . -3.283 -2.400 0.703 20 . 53029 CVD C17 C17 C17 C17 . C . . N 0 . . . 1 N N . . . . 13.015 . -13.363 . 17.588 . -4.590 -1.699 1.077 21 . 53029 CVD O3 O3 O3 O3 . O . . N 0 . . . 1 N N . . . . 14.057 . -12.415 . 17.349 . -4.932 -0.754 0.061 22 . 53029 CVD C18 C18 C18 C18 . C . . N 0 . . . 1 Y N . . . . 15.414 . -12.764 . 17.416 . -6.075 -0.041 0.241 23 . 53029 CVD C23 C23 C23 C23 . C . . N 0 . . . 1 Y N . . . . 15.993 . -13.169 . 18.594 . -6.851 -0.244 1.371 24 . 53029 CVD C22 C22 C22 C22 . C . . N 0 . . . 1 Y N . . . . 17.342 . -13.535 . 18.654 . -8.012 0.482 1.553 25 . 53029 CVD C21 C21 C21 C21 . C . . N 0 . . . 1 Y N . . . . 18.145 . -13.470 . 17.518 . -8.404 1.413 0.608 26 . 53029 CVD C20 C20 C20 C20 . C . . N 0 . . . 1 Y N . . . . 17.582 . -13.029 . 16.341 . -7.635 1.622 -0.521 27 . 53029 CVD C19 C19 C19 C19 . C . . N 0 . . . 1 Y N . . . . 16.216 . -12.703 . 16.282 . -6.466 0.901 -0.707 28 . 53029 CVD O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 15.652 . -12.281 . 15.081 . -5.705 1.109 -1.815 29 . 53029 CVD C24 C24 C24 C24 . C . . N 0 . . . 1 N N . . . . 16.219 . -12.749 . 13.844 . -6.168 2.090 -2.744 30 . 53029 CVD H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . 12.303 . -11.191 . 21.172 . -0.187 -0.314 -1.515 31 . 53029 CVD HA HA HA HA . H . . N 0 . . . 1 N N . . . . 10.970 . -9.415 . 20.396 . 0.282 -0.572 1.338 32 . 53029 CVD H21C H21C H21C H21C . H . . N 0 . . . 0 N N . . . . 8.878 . -11.355 . 21.529 . 1.716 -2.516 0.647 33 . 53029 CVD H22C H22C H22C H22C . H . . N 0 . . . 0 N N . . . . 9.219 . -9.685 . 22.098 . 1.479 -2.043 -1.052 34 . 53029 CVD H151 H151 H151 H151 . H . . N 0 . . . 0 N N . . . . 9.591 . -11.902 . 19.379 . -0.993 -2.503 -0.653 35 . 53029 CVD H152 H152 H152 H152 . H . . N 0 . . . 0 N N . . . . 10.318 . -10.538 . 18.463 . -0.682 -2.841 1.067 36 . 53029 CVD H14 H14 H14 H14 . H . . N 0 . . . 1 N N . . . . 7.263 . -10.330 . 22.524 . 3.214 -3.151 -0.671 37 . 53029 CVD H13 H13 H13 H13 . H . . N 0 . . . 1 N N . . . . 4.855 . -10.096 . 23.030 . 5.482 -3.936 -1.207 38 . 53029 CVD H12 H12 H12 H12 . H . . N 0 . . . 1 N N . . . . 3.318 . -9.307 . 21.335 . 7.397 -2.413 -1.050 39 . 53029 CVD H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 8.395 . -9.147 . 17.844 . 3.089 1.866 0.728 40 . 53029 CVD H11 H11 H11 H11 . H . . N 0 . . . 1 N N . . . . 8.245 . -8.371 . 15.468 . 3.867 4.141 1.239 41 . 53029 CVD H10 H10 H10 H10 . H . . N 0 . . . 1 N N . . . . 6.071 . -7.704 . 14.527 . 6.254 4.705 1.054 42 . 53029 CVD H91 H91 H91 H91 . H . . N 0 . . . 1 N N . . . . 4.035 . -7.897 . 15.947 . 7.883 3.006 0.360 43 . 53029 CVD H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . 12.494 . -11.419 . 19.267 . -2.118 -0.950 1.586 44 . 53029 CVD H161 H161 H161 H161 . H . . N 0 . . . 0 N N . . . . 10.859 . -13.230 . 17.570 . -3.379 -2.844 -0.288 45 . 53029 CVD H162 H162 H162 H162 . H . . N 0 . . . 0 N N . . . . 11.704 . -11.752 . 16.995 . -3.068 -3.182 1.432 46 . 53029 CVD H171 H171 H171 H171 . H . . N 0 . . . 0 N N . . . . 13.218 . -13.924 . 18.512 . -5.386 -2.438 1.169 47 . 53029 CVD H172 H172 H172 H172 . H . . N 0 . . . 0 N N . . . . 12.939 . -14.063 . 16.743 . -4.465 -1.180 2.028 48 . 53029 CVD H23 H23 H23 H23 . H . . N 0 . . . 1 N N . . . . 15.395 . -13.206 . 19.492 . -6.547 -0.971 2.110 49 . 53029 CVD H22 H22 H22 H22 . H . . N 0 . . . 1 N N . . . . 17.764 . -13.871 . 19.590 . -8.616 0.322 2.434 50 . 53029 CVD H21 H21 H21 H21 . H . . N 0 . . . 1 N N . . . . 19.185 . -13.759 . 17.559 . -9.312 1.979 0.753 51 . 53029 CVD H20 H20 H20 H20 . H . . N 0 . . . 1 N N . . . . 18.195 . -12.933 . 15.457 . -7.943 2.350 -1.257 52 . 53029 CVD H241 H241 H241 H241 . H . . N 0 . . . 0 N N . . . . 15.658 . -12.323 . 12.999 . -7.153 1.805 -3.114 53 . 53029 CVD H242 H242 H242 H242 . H . . N 0 . . . 0 N N . . . . 17.271 . -12.435 . 13.781 . -6.233 3.059 -2.248 54 . 53029 CVD H243 H243 H243 H243 . H . . N 0 . . . 0 N N . . . . 16.161 . -13.847 . 13.806 . -5.471 2.156 -3.580 55 . 53029 CVD HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 3.207 . -8.535 . 18.631 . 8.057 0.271 -0.396 56 . 53029 CVD 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 O1 C1 N N 1 . 53029 CVD 2 . SING C1 C2 N N 2 . 53029 CVD 3 . SING C1 C15 N N 3 . 53029 CVD 4 . SING C2 O2 N N 4 . 53029 CVD 5 . SING O2 C3 N N 5 . 53029 CVD 6 . SING C3 C14 Y N 6 . 53029 CVD 7 . DOUB C3 C4 Y N 7 . 53029 CVD 8 . DOUB C14 C13 Y N 8 . 53029 CVD 9 . SING C13 C12 Y N 9 . 53029 CVD 10 . DOUB C12 C6 Y N 10 . 53029 CVD 11 . SING C6 C4 Y N 11 . 53029 CVD 12 . SING C6 N1 Y N 12 . 53029 CVD 13 . SING C4 C5 Y N 13 . 53029 CVD 14 . DOUB C5 C8 Y N 14 . 53029 CVD 15 . SING C5 C7 Y N 15 . 53029 CVD 16 . SING C8 C11 Y N 16 . 53029 CVD 17 . DOUB C11 C10 Y N 17 . 53029 CVD 18 . SING C10 C9 Y N 18 . 53029 CVD 19 . DOUB C9 C7 Y N 19 . 53029 CVD 20 . SING C7 N1 Y N 20 . 53029 CVD 21 . SING C15 N2 N N 21 . 53029 CVD 22 . SING N2 C16 N N 22 . 53029 CVD 23 . SING C16 C17 N N 23 . 53029 CVD 24 . SING C17 O3 N N 24 . 53029 CVD 25 . SING O3 C18 N N 25 . 53029 CVD 26 . SING C18 C23 Y N 26 . 53029 CVD 27 . DOUB C18 C19 Y N 27 . 53029 CVD 28 . DOUB C23 C22 Y N 28 . 53029 CVD 29 . SING C22 C21 Y N 29 . 53029 CVD 30 . DOUB C21 C20 Y N 30 . 53029 CVD 31 . SING C20 C19 Y N 31 . 53029 CVD 32 . SING C19 O4 N N 32 . 53029 CVD 33 . SING O4 C24 N N 33 . 53029 CVD 34 . SING O1 H1 N N 34 . 53029 CVD 35 . SING C1 HA N N 35 . 53029 CVD 36 . SING C2 H21C N N 36 . 53029 CVD 37 . SING C2 H22C N N 37 . 53029 CVD 38 . SING C15 H151 N N 38 . 53029 CVD 39 . SING C15 H152 N N 39 . 53029 CVD 40 . SING C14 H14 N N 40 . 53029 CVD 41 . SING C13 H13 N N 41 . 53029 CVD 42 . SING C12 H12 N N 42 . 53029 CVD 43 . SING C8 H8 N N 43 . 53029 CVD 44 . SING C11 H11 N N 44 . 53029 CVD 45 . SING C10 H10 N N 45 . 53029 CVD 46 . SING C9 H91 N N 46 . 53029 CVD 47 . SING N1 HN1 N N 47 . 53029 CVD 48 . SING N2 H2 N N 48 . 53029 CVD 49 . SING C16 H161 N N 49 . 53029 CVD 50 . SING C16 H162 N N 50 . 53029 CVD 51 . SING C17 H171 N N 51 . 53029 CVD 52 . SING C17 H172 N N 52 . 53029 CVD 53 . SING C23 H23 N N 53 . 53029 CVD 54 . SING C22 H22 N N 54 . 53029 CVD 55 . SING C21 H21 N N 55 . 53029 CVD 56 . SING C20 H20 N N 56 . 53029 CVD 57 . SING C24 H241 N N 57 . 53029 CVD 58 . SING C24 H242 N N 58 . 53029 CVD 59 . SING C24 H243 N N 59 . 53029 CVD stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53029 _Sample.ID 1 _Sample.Name '15N-Tyr-YY-B1AR-carvedilol in the presence of Nb80' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 'Turkey B1AR' [U-15N]-Tyr . . 1 $entity_1 . . 84 . . uM . . . . 53029 1 2 Carvedilol 'natural abundance' . . 3 $entity_CVD . . 1 . . mM . . . . 53029 1 3 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 53029 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 53029 1 5 n-Decyl-b-D-maltoside 'natural abundance' . . . . . . 65 . . mM . . . . 53029 1 6 ascorbate 'natural abundance' . . . . . . 20 . . mM . . . . 53029 1 7 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 53029 1 8 D2O 'natural abundance' . . . . . . 5 . . % . . . . 53029 1 9 Nb80 'natural abundance' . . 2 $entity_2 . . 100 . . uM . . . . 53029 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 53029 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'sample conditions 1' _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 53029 1 pressure 1 . atm 53029 1 temperature 304 . K 53029 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53029 _Software.ID 1 _Software.Type . _Software.Name NMRDraw _Software.Version 11.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53029 1 'peak picking' . 53029 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53029 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 53029 2 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 53029 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name nmr900 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 53029 _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 . . . . . . . . . . . . . . . . . 53029 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' 5_YY-B1AR-car-Nb80_15N-Tyr.zip . 'NMR experiment directory' . 'For more details, please refer to the README file.' 53029 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 53029 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'chemical shift reference 1' _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 4.750 internal direct 1 . . . . . 53029 1 N 15 na nitrogen . . . . ppm 116.03123 external direct 1 . . . . . 53029 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 53029 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Assignments for YY-B1AR-carvedilol in the presence of Nb80' _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-15N TROSY' . . . 53029 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 1 $software_1 . . 53029 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 . 1 110 110 TYR H H 1 8.595 . . . . . . . . 140 TYR H . 53029 1 2 . 1 . 1 110 110 TYR N N 15 121.189 . . . . . . . . 140 TYR N . 53029 1 3 . 1 . 1 119 119 TYR H H 1 8.528 . . . . . . . . 149 TYR H . 53029 1 4 . 1 . 1 119 119 TYR N N 15 121.488 . . . . . . . . 149 TYR N . 53029 1 5 . 1 . 1 163 163 TYR H H 1 8.089 . . . . . . . . 193 TYR H . 53029 1 6 . 1 . 1 163 163 TYR N N 15 119.764 . . . . . . . . 193 TYR N . 53029 1 7 . 1 . 1 177 177 TYR H H 1 9.434 . . . . . . . . 207 TYR H . 53029 1 8 . 1 . 1 177 177 TYR N N 15 117.592 . . . . . . . . 207 TYR N . 53029 1 9 . 1 . 1 187 187 TYR H H 1 8.233 . . . . . . . . 217 TYR H . 53029 1 10 . 1 . 1 187 187 TYR N N 15 115.675 . . . . . . . . 217 TYR N . 53029 1 11 . 1 . 1 197 197 TYR H H 1 9.063 . . . . . . . . 227 TYR H . 53029 1 12 . 1 . 1 197 197 TYR N N 15 122.299 . . . . . . . . 227 TYR N . 53029 1 13 . 1 . 1 201 201 TYR H H 1 8.485 . . . . . . . . 231 TYR H . 53029 1 14 . 1 . 1 201 201 TYR N N 15 121.056 . . . . . . . . 231 TYR N . 53029 1 15 . 1 . 1 275 275 TYR H H 1 7.539 . . . . . . . . 333 TYR H . 53029 1 16 . 1 . 1 275 275 TYR N N 15 122.853 . . . . . . . . 333 TYR N . 53029 1 17 . 1 . 1 285 285 TYR H H 1 8.393 . . . . . . . . 343 TYR H . 53029 1 18 . 1 . 1 285 285 TYR N N 15 117.751 . . . . . . . . 343 TYR N . 53029 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 53029 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name 'Peak table for 15N-tyrosine labeled YY-B1AR-carvedilol in the presence of Nb80' _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-15N TROSY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; VARS INDEX X_AXIS Y_AXIS DX DY X_PPM Y_PPM X_HZ Y_HZ XW YW XW_HZ YW_HZ X1 X3 Y1 Y3 HEIGHT DHEIGHT VOL PCHI2 TYPE ASS CLUSTID MEMCNT FORMAT %5d %9.3f %9.3f %6.3f %6.3f %8.3f %8.3f %9.3f %9.3f %7.3f %7.3f %8.3f %8.3f %4d %4d %4d %4d %+e %+e %+e %.5f %d %s %4d %4d NULLVALUE -666 NULLSTRING * 4 114.417 241.600 1.525 5.620 117.592 9.434 10727.367 8491.997 4.782 12.880 46.695 75.593 112 117 233 250 +9.938623e+06 +4.366325e+05 +6.096012e+08 0.00000 1 207 4 1 5 70.451 298.506 2.783 5.620 122.299 9.063 11156.717 8158.030 5.164 14.299 50.425 83.915 68 73 291 306 +6.718382e+06 +4.368812e+05 +4.190768e+08 0.00000 1 227 5 1 7 112.936 401.234 1.205 5.620 117.751 8.393 10741.829 7555.143 5.219 14.177 50.962 83.201 110 116 393 410 +8.715000e+06 +4.294980e+05 +6.355293e+08 0.00000 1 343 7 1 8 132.327 425.794 1.871 5.620 115.675 8.233 10552.461 7411.007 4.484 14.146 43.792 83.022 131 134 419 433 +6.114736e+06 +4.339727e+05 +2.653442e+08 0.00000 1 217 8 1 9 94.129 447.912 0.637 3.659 119.764 8.089 10925.487 7281.200 4.815 13.879 47.019 81.454 91 97 438 458 +1.499702e+07 +4.298275e+05 +1.096817e+09 0.00000 1 193 9 1 10 65.276 532.198 1.601 5.620 122.853 7.539 11207.253 6786.547 4.926 13.223 48.108 77.600 63 68 524 539 +7.900085e+06 +4.320906e+05 +4.689128e+08 0.00000 1 333 10 1 11 80.823 370.212 1.205 5.620 121.189 8.595 11055.427 7737.201 4.782 13.223 46.699 77.603 77 83 362 378 +9.233748e+06 +5.755690e+05 +0.000000e+00 0.00000 1 140 11 4 13 78.028 380.468 1.205 5.620 121.488 8.528 11082.726 7677.011 4.782 13.223 46.699 77.603 75 81 372 388 +1.298495e+07 +5.755690e+05 +0.000000e+00 0.00000 1 149 11 4 14 82.066 387.104 1.205 5.620 121.056 8.485 11043.294 7638.065 4.782 13.223 46.699 77.603 79 85 379 395 +1.024852e+07 +5.755690e+05 +0.000000e+00 0.00000 1 231 11 4 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . 1H 1 NH . 'not observed' 12019.2307692308 Hz . . . . . . 53029 1 2 . . 15N 15 NH . 'not observed' 2500 Hz . . . . . . 53029 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 . . 53029 1 stop_ save_ ######################### # Other kinds of data # ######################### save_other_data_types_1 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_1 _Other_data_type_list.Entry_ID 53029 _Other_data_type_list.ID 1 _Other_data_type_list.Name 'GPCR residue numbering table' _Other_data_type_list.Definition 'residue numbering table' _Other_data_type_list.Sample_condition_list_ID 1 _Other_data_type_list.Sample_condition_list_label $sample_conditions_1 _Other_data_type_list.Chem_shift_reference_ID . _Other_data_type_list.Chem_shift_reference_label . _Other_data_type_list.Details 'This residue table provides both Ballesteros-Weinstein and sequence numbering for the YY-b1AR construct.' _Other_data_type_list.Text_data_format text _Other_data_type_list.Text_data ; M31 G32 A33 E34 L35 L36 S37 Q38 Q39 W40 E41 A42 G43 M44 S45 L46 L47 M48 A49 L50 V51 V52 L53 L54 I55 V56 A57 G58 N59 V60 L61 V62 I63 A64 A65 I66 G67 S68 T69 Q70 R71 L72 Q73 T74 L75 T76 N77 L78 F79 I80 T81 S82 L83 A84 C85 A86 D87 L88 V89 V90 G91 L92 L93 V94 V95 P96 F97 G98 A99 T100 L101 V102 V103 R104 G105 T106 W107 L108 W109 G110 S111 F112 L113 C114 E115 L116 W117 T118 S119 L120 D121 V122 L123 C124 V125 T126 A127 S128 V129 E130 T131 L132 C133 V134 I135 A136 I137 D138 R139 Y140 L141 A142 I143 T144 S145 P146 F147 R148 Y149 Q150 S151 L152 M153 T154 R155 A156 R157 A158 K159 V160 I161 I162 C163 T164 V165 W166 A167 I168 S169 A170 L171 V172 S173 F174 L175 P176 I177 M178 M179 H180 W181 W182 R183 D184 E185 D186 P187 Q188 A189 L190 K191 C192 Y193 Q194 D195 P196 G197 C198 C199 C200 F201 V202 T203 N204 R205 A206 Y207 A208 I209 A210 S211 S212 I213 I214 S215 F216 Y217 I218 P219 L220 L221 I222 M223 I224 F225 V226 Y227 L228 R229 V230 Y231 R232 E233 A234 K235 E236 Q237 I238 R239 K240 I241 D242 R243 A244 S245 K246 R275 K276 T277 S278 R279 V280 M281 L282 M283 R284 E285 H286 K287 A288 L289 K290 T291 L292 G293 I294 I295 M296 G297 V298 F299 T300 L301 C302 W303 L304 P305 F306 F307 L308 V309 N310 I311 V312 N313 V314 F315 N316 R317 D318 L319 V320 P321 K322 W323 L324 F325 V326 A327 F328 N329 W330 L331 G332 Y333 A334 N335 S336 A337 M338 N339 P340 I341 I342 Y343 C344 R345 S346 P347 D348 F349 R350 K351 A352 F353 K354 R355 L356 L357 A358 F359 P360 R361 K362 A363 D364 R365 R366 L367 H368 H369 H370 H371 H372 H373 ; loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 1 '2D 1H-15N TROSY' . . . 53029 1 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 1 $software_1 . . 53029 1 2 $software_2 . . 53029 1 stop_ save_