Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T52522 | Target Info | |||
| Target Name | Adrenergic receptor beta-2 (ADRB2) | ||||
| Synonyms | Beta-2 adrenoreceptor; Beta-2 adrenoceptor; Beta-2 adrenergic receptor; B2AR; ADRB2R | ||||
| Target Type | Successful Target | ||||
| Gene Name | ADRB2 | ||||
| Biochemical Class | GPCR rhodopsin | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Salbutamol | Ligand Info | |||||
| Structure Description | Cryo-EM structure of the partial agonist salbutamol-bound beta2 adrenergic receptor-Gs protein complex. | PDB:7DHI | ||||
| Method | Electron microscopy | Resolution | 3.26 Å | Mutation | Yes | [1] |
| PDB Sequence |
EVWVVGMGIV
39 MSLIVLAIVF49 GNVLVITAIA59 KFERLQTVTN69 YFITSLAVAD79 LVMGLAVVPF 89 GAAHILTKTW99 TFGNFWCEFW109 TSIDVLCVTA119 SIWTLVVIAV129 DRYFAITSPF 139 KYQSLLTKNK149 ARVIILMVWI159 VSGLTSFLPI169 QMHWYRATHQ179 EAINCYAEET 189 CCDFFTNQAY199 AIASSIVSFY209 VPLVIMVFVY219 SRVFQEAKRQ229 LQKIDKSEGR 239 FHVALKEHKA271 LKTLGIIMGT281 FTLAWLPFFI291 VNIVHVIQDN301 LIRKEVYILL 311 NWIGYVNSGF321 NPLIYSRSPD331 FRIAFQELLC341
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| Ligand Name: Isoproterenol | Ligand Info | |||||
| Structure Description | Cryo-EM structure of the full agonist isoprenaline-bound beta2 adrenergic receptor-Gs protein complex. | PDB:7DHR | ||||
| Method | Electron microscopy | Resolution | 3.80 Å | Mutation | Yes | [1] |
| PDB Sequence |
EVWVVGMGIV
39 MSLIVLAIVF49 GNVLVITAIA59 KFERLQTVTN69 YFITSLAVAD79 LVMGLAVVPF 89 GAAHILTKTW99 TFGNFWCEFW109 TSIDVLCVTA119 SIWTLVVIAV129 DRYFAITSPF 139 KYQSLLTKNK149 ARVIILMVWI159 VSGLTSFLPI169 QMHWYRAHQE180 AINCYAEETC 190 CDFFTNQAYA200 IASSIVSFYV210 PLVIMVFVYS220 RVFQEAKRQL230 QKIDKSEGRF 240 LKEHKALKTL275 GIIMGTFTLA285 WLPFFIVNIV295 HVIQDNLIRK305 EVYILLNWIG 315 YVNSGFNPLI325 YSRSPDFRIA335 FQEL
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| Ligand Name: Arformoterol | Ligand Info | |||||
| Structure Description | Cryo-EM structure of the formoterol-bound beta2 adrenergic receptor-Gs protein complex. | PDB:7BZ2 | ||||
| Method | Electron microscopy | Resolution | 3.82 Å | Mutation | No | [2] |
| PDB Sequence |
EVWVVGMGIV
39 MSLIVLAIVF49 GNVLVITAIA59 KFERLQTVTN69 YFITSLAVAD79 LVMGLAVVPF 89 GAAHILTKTW99 TFGNFWCEFW109 TSIDVLCVTA119 SIWTLVVIAV129 DRYFAITSPF 139 KYQSLLTKNK149 ARVIILMVWI159 VSGLTSFLPI169 QMHWYRATQE180 AINCYAEETC 190 CDFFTNQAYA200 IASSIVSFYV210 PLVIMVFVYS220 RVFQEAKRQL230 QKIDKSEGRA 265 LKEHKALKTL275 GIIMGTFTLA285 WLPFFIVNIV295 HVIQDNLIRK305 EVYILLNWIG 315 YVNSGFNPLI325 YSRSPDFRIA335 FQELL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H98 or .H982 or .H983 or :3H98;style chemicals stick;color identity;select .R:93 or .R:109 or .R:110 or .R:113 or .R:114 or .R:117 or .R:118 or .R:191 or .R:192 or .R:193 or .R:195 or .R:199 or .R:200 or .R:203 or .R:204 or .R:207 or .R:289 or .R:290 or .R:293 or .R:308 or .R:312 or .R:316; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS93
3.759
TRP109
3.419
THR110
4.192
ASP113
3.806
VAL114
3.488
VAL117
3.647
THR118
4.700
CYS191
4.607
ASP192
4.010
PHE193
3.081
THR195
4.301
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| Ligand Name: Epinephrine | Ligand Info | |||||
| Structure Description | Structure of beta2 adrenoceptor bound to adrenaline and an engineered nanobody | PDB:4LDO | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | Yes | [3] |
| PDB Sequence |
DAENLYFQGN
867 IFEMLRIDEG877 LRLKIYKDTE887 GYYTIGIGHL897 LTKSPSLNAA907 KSELDKAIGR 917 NTNGVITKDE927 AEKLFNQDVD937 AAVRGILRNA947 KLKPVYDSLD957 AVRRAALINM 967 VFQMGETGVA977 GFTNSLRMLQ987 QKRWDEAAVN997 LAKSRWYNQT1007 PNRAKRVITT 1017 FRTGTWDAYA1027 ADEVWVVGMG1037 IVMSLIVLAI1047 VFGNVLVITA1057 IAKFERLQTV 1067 TNYFITSLAC1077 ADLVMGLAVV1087 PFGAAHILTK1097 TWTFGNFWCE1107 FWTSIDVLCV 1117 TASIETLCVI1127 AVDRYFAITS1137 PFKYQSLLTK1147 NKARVIILMV1157 WIVSGLTSFL 1167 PIQMHWYRAT1177 HQEAINCYAE1187 ETCCDFFTNQ1197 AYAIASSIVS1207 FYVPLVIMVF 1217 VYSRVFQEAK1227 RQLQKFALKE1268 HKALKTLGII1278 MGTFTLCWLP1288 FFIVNIVHVI 1298 QDNLIRKEVY1308 ILLNWIGYVN1318 SGFNPLIYCR1328 SPDFRIAFQE1338 LLCL |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ALE or .ALE2 or .ALE3 or :3ALE;style chemicals stick;color identity;select .A:1109 or .A:1113 or .A:1114 or .A:1117 or .A:1118 or .A:1193 or .A:1203 or .A:1204 or .A:1207 or .A:1286 or .A:1289 or .A:1290 or .A:1293 or .A:1308 or .A:1312 or .A:1316; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Salmeterol | Ligand Info | |||||
| Structure Description | Crystal structure of human beta2 adrenergic receptor bound to salmeterol and Nb71 | PDB:6MXT | ||||
| Method | X-ray diffraction | Resolution | 2.96 Å | Mutation | Yes | [4] |
| PDB Sequence |
GNIFEMLRID
9 EGLRLKIYKD19 TEGYYTIGIG29 HLLTKSPSLN39 AAKSELDKAI49 GRNTNGVITK 59 DEAEKLFNQD69 VDAAVRGILR79 NAKLKPVYDS89 LDAVRRAALI99 NMVFQMGETG 109 VAGFTNSLRM119 LQQKRWDEAA129 VNLAKSRWYN139 QTPNRAKRVI149 TTFRTGTWDA 159 YAADEVWVVG1035 MGIVMSLIVL1045 AIVFGNVLVI1055 TAIAKFERLQ1065 TVTNYFITSL 1075 ACADLVMGLA1085 VVPFGAAHIL1095 TKTWTFGNFW1105 CEFWTSIDVL1115 CVTASIETLC 1125 VIAVDRYFAI1135 TSPFKYQSLL1145 TKNKARVIIL1155 MVWIVSGLTS1165 FLPIQMHWYR 1175 ATHQEAINCY1185 AEETCCDFFT1195 NQAYAIASSI1205 VSFYVPLVIM1215 VFVYSRVFQE 1225 AKRQLQKIDK1263 FLKEHKALKT1274 LGIIMGTFTL1284 CWLPFFIVNI1294 VHVIQDNLIR 1304 KEVYILLNWI1314 GYVNSGFNPL1324 IYCRSPDFRI1334 AFQELLL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .K5Y or .K5Y2 or .K5Y3 or :3K5Y;style chemicals stick;color identity;select .A:1093 or .A:1109 or .A:1110 or .A:1113 or .A:1114 or .A:1117 or .A:1118 or .A:1191 or .A:1192 or .A:1193 or .A:1194 or .A:1195 or .A:1199 or .A:1200 or .A:1203 or .A:1204 or .A:1207 or .A:1286 or .A:1289 or .A:1290 or .A:1293 or .A:1296 or .A:1303 or .A:1304 or .A:1305 or .A:1308 or .A:1309 or .A:1312 or .A:1316; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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HIS1093
4.325
TRP1109
3.728
THR1110
4.702
ASP1113
2.364
VAL1114
3.588
VAL1117
3.432
THR1118
4.513
CYS1191
3.359
ASP1192
3.507
PHE1193
2.909
PHE1194
3.562
THR1195
4.764
TYR1199
3.649
ALA1200
4.561
SER1203
2.757
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| Ligand Name: Timolol | Ligand Info | |||||
| Structure Description | XFEL beta2 AR structure by ligand exchange from Timolol to Timolol. | PDB:6PS6 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [5] |
| PDB Sequence |
RDEVWVVGMG
37 IVMSLIVLAI47 VFGNVLVITA57 IAKFERLQTV67 TNYFITSLAC77 ADLVMGLAVV 87 PFGAAHILMK97 MWTFGNFWCE107 FWTSIDVLCV117 TASIWTLCVI127 AVDRYFAITS 137 PFKYQSLLTK147 NKARVIILMV157 WIVSGLTSFL167 PIQMHWYRAT177 HQEAINCYAE 187 ETCCDFFTNQ197 AYAIASSIVS207 FYVPLVIMVF217 VYSRVFQEAK227 RQLNIFEMLR 1008 IDEGLRLKIY1018 KDTEGYYTIG1028 IGHLLTKSPS1038 LNAAKSELDK1048 AIGRNTNGVI 1058 TKDEAEKLFN1068 QDVDAAVRGI1078 LRNAKLKPVY1088 DSLDAVRRAA1098 LINMVFQMGE 1108 TGVAGFTNSL1118 RMLQQKRWDE1128 AAVNLAKSRW1138 YNQTPNRAKR1148 VITTFRTGTW 1158 DAYKFCLKEH269 KALKTLGIIM279 GTFTLCWLPF289 FIVNIVHVIQ299 DNLIRKEVYI 309 LLNWIGYVNS319 GFNPLIYCRS329 PDFRIAFQEL339 LCL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TIM or .TIM2 or .TIM3 or :3TIM;style chemicals stick;color identity;select .A:82 or .A:109 or .A:110 or .A:113 or .A:114 or .A:117 or .A:118 or .A:193 or .A:199 or .A:200 or .A:203 or .A:204 or .A:207 or .A:286 or .A:289 or .A:290 or .A:293 or .A:308 or .A:312 or .A:316; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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MET82
4.541
TRP109
3.779
THR110
3.721
ASP113
2.703
VAL114
3.437
VAL117
3.424
THR118
3.418
PHE193
3.707
TYR199
3.646
ALA200
4.567
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Heptane-1,2,3-Triol | Ligand Info | |||||
| Structure Description | Crystal structure of human beta2 adrenergic receptor bound to salmeterol and Nb71 | PDB:6MXT | ||||
| Method | X-ray diffraction | Resolution | 2.96 Å | Mutation | Yes | [4] |
| PDB Sequence |
GNIFEMLRID
9 EGLRLKIYKD19 TEGYYTIGIG29 HLLTKSPSLN39 AAKSELDKAI49 GRNTNGVITK 59 DEAEKLFNQD69 VDAAVRGILR79 NAKLKPVYDS89 LDAVRRAALI99 NMVFQMGETG 109 VAGFTNSLRM119 LQQKRWDEAA129 VNLAKSRWYN139 QTPNRAKRVI149 TTFRTGTWDA 159 YAADEVWVVG1035 MGIVMSLIVL1045 AIVFGNVLVI1055 TAIAKFERLQ1065 TVTNYFITSL 1075 ACADLVMGLA1085 VVPFGAAHIL1095 TKTWTFGNFW1105 CEFWTSIDVL1115 CVTASIETLC 1125 VIAVDRYFAI1135 TSPFKYQSLL1145 TKNKARVIIL1155 MVWIVSGLTS1165 FLPIQMHWYR 1175 ATHQEAINCY1185 AEETCCDFFT1195 NQAYAIASSI1205 VSFYVPLVIM1215 VFVYSRVFQE 1225 AKRQLQKIDK1263 FLKEHKALKT1274 LGIIMGTFTL1284 CWLPFFIVNI1294 VHVIQDNLIR 1304 KEVYILLNWI1314 GYVNSGFNPL1324 IYCRSPDFRI1334 AFQELLL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HTO or .HTO2 or .HTO3 or :3HTO;style chemicals stick;color identity;select .A:10 or .A:19 or .A:20 or .A:21 or .A:23 or .A:25 or .A:29 or .A:30 or .A:31 or .A:103 or .A:104 or .A:105 or .A:136 or .A:144; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1,4-Butanediol | Ligand Info | |||||
| Structure Description | High resolution crystal structure of human B2-adrenergic G protein-coupled receptor. | PDB:2RH1 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [6] |
| PDB Sequence |
DEVWVVGMGI
38 VMSLIVLAIV48 FGNVLVITAI58 AKFERLQTVT68 NYFITSLACA78 DLVMGLAVVP 88 FGAAHILMKM98 WTFGNFWCEF108 WTSIDVLCVT118 ASIETLCVIA128 VDRYFAITSP 138 FKYQSLLTKN148 KARVIILMVW158 IVSGLTSFLP168 IQMHWYRATH178 QEAINCYAEE 188 TCCDFFTNQA198 YAIASSIVSF208 YVPLVIMVFV218 YSRVFQEAKR228 QLNIFEMLRI 1009 DEGLRLKIYK1019 DTEGYYTIGI1029 GHLLTKSPSL1039 NAAKSELDKA1049 IGRNTNGVIT 1059 KDEAEKLFNQ1069 DVDAAVRGIL1079 RNAKLKPVYD1089 SLDAVRRAAL1099 INMVFQMGET 1109 GVAGFTNSLR1119 MLQQKRWDEA1129 AVNLAKSRWY1139 NQTPNRAKRV1149 ITTFRTGTWD 1159 AYKFCLKEHK270 ALKTLGIIMG280 TFTLCWLPFF290 IVNIVHVIQD300 NLIRKEVYIL 310 LNWIGYVNSG320 FNPLIYCRSP330 DFRIAFQELL340 CL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BU1 or .BU12 or .BU13 or :3BU1;style chemicals stick;color identity;select .A:215 or .A:216 or .A:219 or .A:220 or .A:223 or .A:226 or .A:227 or .A:230 or .A:263 or .A:264 or .A:265 or .A:269 or .A:276 or .A:279 or .A:280 or .A:283 or .A:1161; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Acetamide | Ligand Info | |||||
| Structure Description | High resolution crystal structure of human B2-adrenergic G protein-coupled receptor. | PDB:2RH1 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [6] |
| PDB Sequence |
DEVWVVGMGI
38 VMSLIVLAIV48 FGNVLVITAI58 AKFERLQTVT68 NYFITSLACA78 DLVMGLAVVP 88 FGAAHILMKM98 WTFGNFWCEF108 WTSIDVLCVT118 ASIETLCVIA128 VDRYFAITSP 138 FKYQSLLTKN148 KARVIILMVW158 IVSGLTSFLP168 IQMHWYRATH178 QEAINCYAEE 188 TCCDFFTNQA198 YAIASSIVSF208 YVPLVIMVFV218 YSRVFQEAKR228 QLNIFEMLRI 1009 DEGLRLKIYK1019 DTEGYYTIGI1029 GHLLTKSPSL1039 NAAKSELDKA1049 IGRNTNGVIT 1059 KDEAEKLFNQ1069 DVDAAVRGIL1079 RNAKLKPVYD1089 SLDAVRRAAL1099 INMVFQMGET 1109 GVAGFTNSLR1119 MLQQKRWDEA1129 AVNLAKSRWY1139 NQTPNRAKRV1149 ITTFRTGTWD 1159 AYKFCLKEHK270 ALKTLGIIMG280 TFTLCWLPFF290 IVNIVHVIQD300 NLIRKEVYIL 310 LNWIGYVNSG320 FNPLIYCRSP330 DFRIAFQELL340 CL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ACM or .ACM2 or .ACM3 or :3ACM;style chemicals stick;color identity;select .A:263 or .A:264 or .A:265 or .A:270 or .A:1009 or .A:1148 or .A:1160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Cholesterol | Ligand Info | |||||
| Structure Description | High resolution crystal structure of human B2-adrenergic G protein-coupled receptor. | PDB:2RH1 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [6] |
| PDB Sequence |
DEVWVVGMGI
38 VMSLIVLAIV48 FGNVLVITAI58 AKFERLQTVT68 NYFITSLACA78 DLVMGLAVVP 88 FGAAHILMKM98 WTFGNFWCEF108 WTSIDVLCVT118 ASIETLCVIA128 VDRYFAITSP 138 FKYQSLLTKN148 KARVIILMVW158 IVSGLTSFLP168 IQMHWYRATH178 QEAINCYAEE 188 TCCDFFTNQA198 YAIASSIVSF208 YVPLVIMVFV218 YSRVFQEAKR228 QLNIFEMLRI 1009 DEGLRLKIYK1019 DTEGYYTIGI1029 GHLLTKSPSL1039 NAAKSELDKA1049 IGRNTNGVIT 1059 KDEAEKLFNQ1069 DVDAAVRGIL1079 RNAKLKPVYD1089 SLDAVRRAAL1099 INMVFQMGET 1109 GVAGFTNSLR1119 MLQQKRWDEA1129 AVNLAKSRWY1139 NQTPNRAKRV1149 ITTFRTGTWD 1159 AYKFCLKEHK270 ALKTLGIIMG280 TFTLCWLPFF290 IVNIVHVIQD300 NLIRKEVYIL 310 LNWIGYVNSG320 FNPLIYCRSP330 DFRIAFQELL340 CL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CLR or .CLR2 or .CLR3 or :3CLR;style chemicals stick;color identity;select .A:44 or .A:45 or .A:48 or .A:49 or .A:52 or .A:53 or .A:55 or .A:56 or .A:59 or .A:70 or .A:73 or .A:74 or .A:77 or .A:80 or .A:81 or .A:84 or .A:85 or .A:108 or .A:112 or .A:115 or .A:151 or .A:154 or .A:155 or .A:158 or .A:166 or .A:339 or .A:340; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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VAL44
4.424
LEU45
3.867
VAL48
4.038
PHE49
3.800
VAL52
3.893
LEU53
3.771
ILE55
3.563
THR56
4.682
ALA59
4.618
TYR70
3.605
THR73
3.752
SER74
4.254
CYS77
3.519
LEU80
3.833
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Oleic acid | Ligand Info | |||||
| Structure Description | XFEL beta2 AR structure by ligand exchange from Timolol to Alprenolol. | PDB:6PS2 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [5] |
| PDB Sequence |
RDEVWVVGMG
37 IVMSLIVLAI47 VFGNVLVITA57 IAKFERLQTV67 TNYFITSLAC77 ADLVMGLAVV 87 PFGAAHILMK97 MWTFGNFWCE107 FWTSIDVLCV117 TASIWTLCVI127 AVDRYFAITS 137 PFKYQSLLTK147 NKARVIILMV157 WIVSGLTSFL167 PIQMHWYRAT177 HQEAINCYAE 187 ETCCDFFTNQ197 AYAIASSIVS207 FYVPLVIMVF217 VYSRVFQEAK227 RQLNIFEMLR 1008 IDEGLRLKIY1018 KDTEGYYTIG1028 IGHLLTKSPS1038 LNAAKSELDK1048 AIGRNTNGVI 1058 TKDEAEKLFN1068 QDVDAAVRGI1078 LRNAKLKPVY1088 DSLDAVRRAA1098 LINMVFQMGE 1108 TGVAGFTNSL1118 RMLQQKRWDE1128 AAVNLAKSRW1138 YNQTPNRAKR1148 VITTFRTGTW 1158 DAYKFCLKEH269 KALKTLGIIM279 GTFTLCWLPF289 FIVNIVHVIQ299 DNLIRKEVYI 309 LLNWIGYVNS319 GFNPLIYCRS329 PDFRIAFQEL339 LCL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OLA or .OLA2 or .OLA3 or :3OLA;style chemicals stick;color identity;select .A:32 or .A:36 or .A:39 or .A:40 or .A:43 or .A:48 or .A:52 or .A:56 or .A:84 or .A:94 or .A:129 or .A:132 or .A:133 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:223 or .A:276 or .A:279 or .A:280 or .A:283 or .A:306 or .A:309 or .A:310 or .A:313 or .A:314 or .A:317; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TRP32
4.135
MET36
3.836
VAL39
4.553
MET40
3.764
ILE43
4.022
VAL48
4.061
VAL52
4.159
THR56
3.352
LEU84
4.273
ILE94
3.903
VAL129
4.586
TYR132
3.701
PHE133
4.523
MET215
4.621
VAL216
3.603
PHE217
3.068
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 8-Hydroxy-5-[(1r)-1-Hydroxy-2-({2-[3-Methoxy-4-(3-Sulfanylpropoxy)phenyl]ethyl}amino)ethyl]quinolin-2(1h)-One | Ligand Info | |||||
| Structure Description | Irreversible Agonist-Beta2 Adrenoceptor Complex | PDB:3PDS | ||||
| Method | X-ray diffraction | Resolution | 3.50 Å | Mutation | Yes | [7] |
| PDB Sequence |
DEVWVVGMGI
38 VMSLIVLAIV48 FGNVLVITAI58 AKFERLQTVT68 NYFITSLACA78 DLVMGLAVVP 88 FGAACILMKM98 WTFGNFWCEF108 WTSIDVLCVT118 ASIETLCVIA128 VDRYFAITSP 138 FKYQSLLTKN148 KARVIILMVW158 IVSGLTSFLP168 IQMHWYRATH178 QEAINCYAEE 188 TCCDFFTNQA198 YAIASSIVSF208 YVPLVIMVFV218 YSRVFQEAKR228 QLNIFEMLRI 1009 DEGLRLKIYK1019 DTEGYYTIGI1029 GHLLTKSPSL1039 NAAKSELDKA1049 IGRNTNGVIT 1059 KDEAEKLFNQ1069 DVDAAVRGIL1079 RNAKLKPVYD1089 SLDAVRRAAL1099 INMVFQMGET 1109 GVAGFTNSLR1119 MLQQKRWDEA1129 AVNLAKSRWY1139 NQTPNRAKRV1149 ITTFRTGTWD 1159 AYKFCLKEHK270 ALKTLGIIMG280 TFTLCWLPFF290 IVNIVHVIQD300 NLIRKEVYIL 310 LNWIGYVNSG320 FNPLIYCRSP330 DFRIAFQELL340 CL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ERC or .ERC2 or .ERC3 or :3ERC;style chemicals stick;color identity;select .A:90 or .A:93 or .A:94 or .A:99 or .A:109 or .A:110 or .A:113 or .A:114 or .A:117 or .A:191 or .A:192 or .A:193 or .A:195 or .A:199 or .A:200 or .A:203 or .A:204 or .A:207 or .A:286 or .A:289 or .A:290 or .A:293 or .A:308 or .A:309 or .A:312 or .A:313 or .A:316; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY90
3.471
CYS93
2.001
ILE94
4.712
TRP99
3.696
TRP109
3.450
THR110
4.618
ASP113
3.002
VAL114
3.610
VAL117
4.596
CYS191
3.489
ASP192
3.261
PHE193
3.461
THR195
4.201
TYR199
4.490
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| Ligand Name: 8-[(1r)-2-{[1,1-Dimethyl-2-(2-Methylphenyl)ethyl]amino}-1-Hydroxyethyl]-5-Hydroxy-2h-1,4-Benzoxazin-3(4h)-One | Ligand Info | |||||
| Structure Description | Structure of beta2 adrenoceptor bound to BI167107 and an engineered nanobody | PDB:4LDE | ||||
| Method | X-ray diffraction | Resolution | 2.79 Å | Mutation | Yes | [3] |
| PDB Sequence |
DAENLYFQGN
867 IFEMLRIDEG877 LRLKIYKDTE887 GYYTIGIGHL897 LTKSPSLNAA907 KSELDKAIGR 917 NTNGVITKDE927 AEKLFNQDVD937 AAVRGILRNA947 KLKPVYDSLD957 AVRRAALINM 967 VFQMGETGVA977 GFTNSLRMLQ987 QKRWDEAAVN997 LAKSRWYNQT1007 PNRAKRVITT 1017 FRTGTWDAYA1027 ADEVWVVGMG1037 IVMSLIVLAI1047 VFGNVLVITA1057 IAKFERLQTV 1067 TNYFITSLAC1077 ADLVMGLAVV1087 PFGAAHILTK1097 TWTFGNFWCE1107 FWTSIDVLCV 1117 TASIETLCVI1127 AVDRYFAITS1137 PFKYQSLLTK1147 NKARVIILMV1157 WIVSGLTSFL 1167 PIQMHWYRAT1177 HQEAINCYAE1187 ETCCDFFTNQ1197 AYAIASSIVS1207 FYVPLVIMVF 1217 VYSRVFQEAK1227 RQLQKFALKE1268 HKALKTLGII1278 MGTFTLCWLP1288 FFIVNIVHVI 1298 QDNLIRKEVY1308 ILLNWIGYVN1318 SGFNPLIYCR1328 SPDFRIAFQE1338 LLCL |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P0G or .P0G2 or .P0G3 or :3P0G;style chemicals stick;color identity;select .A:1093 or .A:1109 or .A:1110 or .A:1113 or .A:1114 or .A:1117 or .A:1118 or .A:1191 or .A:1192 or .A:1193 or .A:1195 or .A:1199 or .A:1200 or .A:1203 or .A:1204 or .A:1207 or .A:1286 or .A:1289 or .A:1290 or .A:1293 or .A:1308 or .A:1309 or .A:1312 or .A:1316; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS1093
4.656
TRP1109
3.368
THR1110
3.841
ASP1113
2.781
VAL1114
3.561
VAL1117
3.745
THR1118
4.503
CYS1191
3.446
ASP1192
4.209
PHE1193
3.418
THR1195
4.775
TYR1199
4.623
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Phosphatidylinositol 3,4,5-trsiphosphate | Ligand Info | |||||
| Structure Description | Structure of beta2 adrenoceptor bound to BI167107 and an engineered nanobody | PDB:4LDE | ||||
| Method | X-ray diffraction | Resolution | 2.79 Å | Mutation | Yes | [3] |
| PDB Sequence |
DAENLYFQGN
867 IFEMLRIDEG877 LRLKIYKDTE887 GYYTIGIGHL897 LTKSPSLNAA907 KSELDKAIGR 917 NTNGVITKDE927 AEKLFNQDVD937 AAVRGILRNA947 KLKPVYDSLD957 AVRRAALINM 967 VFQMGETGVA977 GFTNSLRMLQ987 QKRWDEAAVN997 LAKSRWYNQT1007 PNRAKRVITT 1017 FRTGTWDAYA1027 ADEVWVVGMG1037 IVMSLIVLAI1047 VFGNVLVITA1057 IAKFERLQTV 1067 TNYFITSLAC1077 ADLVMGLAVV1087 PFGAAHILTK1097 TWTFGNFWCE1107 FWTSIDVLCV 1117 TASIETLCVI1127 AVDRYFAITS1137 PFKYQSLLTK1147 NKARVIILMV1157 WIVSGLTSFL 1167 PIQMHWYRAT1177 HQEAINCYAE1187 ETCCDFFTNQ1197 AYAIASSIVS1207 FYVPLVIMVF 1217 VYSRVFQEAK1227 RQLQKFALKE1268 HKALKTLGII1278 MGTFTLCWLP1288 FFIVNIVHVI 1298 QDNLIRKEVY1308 ILLNWIGYVN1318 SGFNPLIYCR1328 SPDFRIAFQE1338 LLCL |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1WV or .1WV2 or .1WV3 or :31WV;style chemicals stick;color identity;select .A:1036 or .A:1039 or .A:1040 or .A:1043 or .A:1094 or .A:1097 or .A:1306 or .A:1309 or .A:1310 or .A:1313 or .A:1317; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-[(1r)-1-Hydroxy-2-{[1-(4-Hydroxyphenyl)-2-Methylpropan-2-Yl]amino}ethyl]benzene-1,2-Diol | Ligand Info | |||||
| Structure Description | Structure of beta2 adrenoceptor bound to hydroxybenzylisoproterenol and an engineered nanobody | PDB:4LDL | ||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | Yes | [3] |
| PDB Sequence |
DAENLYFQGN
867 IFEMLRIDEG877 LRLKIYKDTE887 GYYTIGIGHL897 LTKSPSLNAA907 KSELDKAIGR 917 NTNGVITKDE927 AEKLFNQDVD937 AAVRGILRNA947 KLKPVYDSLD957 AVRRAALINM 967 VFQMGETGVA977 GFTNSLRMLQ987 QKRWDEAAVN997 LAKSRWYNQT1007 PNRAKRVITT 1017 FRTGTWDAYA1027 ADEVWVVGMG1037 IVMSLIVLAI1047 VFGNVLVITA1057 IAKFERLQTV 1067 TNYFITSLAC1077 ADLVMGLAVV1087 PFGAAHILTK1097 TWTFGNFWCE1107 FWTSIDVLCV 1117 TASIETLCVI1127 AVDRYFAITS1137 PFKYQSLLTK1147 NKARVIILMV1157 WIVSGLTSFL 1167 PIQMHWYRAT1177 HQEAINCYAE1187 ETCCDFFTNQ1197 AYAIASSIVS1207 FYVPLVIMVF 1217 VYSRVFQEAK1227 RQLQKFALKE1268 HKALKTLGII1278 MGTFTLCWLP1288 FFIVNIVHVI 1298 QDNLIRKEVY1308 ILLNWIGYVN1318 SGFNPLIYCR1328 SPDFRIAFQE1338 LLCL |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XQC or .XQC2 or .XQC3 or :3XQC;style chemicals stick;color identity;select .A:1093 or .A:1109 or .A:1110 or .A:1113 or .A:1114 or .A:1117 or .A:1118 or .A:1191 or .A:1192 or .A:1193 or .A:1199 or .A:1203 or .A:1204 or .A:1207 or .A:1286 or .A:1289 or .A:1290 or .A:1293 or .A:1305 or .A:1308 or .A:1309 or .A:1312 or .A:1316; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS1093
4.274
TRP1109
3.853
THR1110
4.123
ASP1113
2.793
VAL1114
3.963
VAL1117
3.700
THR1118
4.375
CYS1191
3.362
ASP1192
3.251
PHE1193
3.432
TYR1199
4.523
SER1203
3.367
|
|||||
| Ligand Name: N-[(3R)-4-(4-tert-butylphenyl)-3-({2-[(4-methoxyphenyl)sulfanyl]-5-[methyl(propan-2-yl)sulfamoyl]benzene-1-carbonyl}amino)butanoyl]glycine | Ligand Info | |||||
| Structure Description | Structure of beta2 adrenergic receptor bound to BI167107, Nanobody 6B9, and a positive allosteric modulator | PDB:6N48 | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | Yes | [8] |
| PDB Sequence |
DAENLYFQGN
867 IFEMLRIDEG877 LRLKIYKDTE887 GYYTIGIGHL897 LTKSPSLNAA907 KSELDKAIGR 917 NTNGVITKDE927 AEKLFNQDVD937 AAVRGILRNA947 KLKPVYDSLD957 AVRRAALINM 967 VFQMGETGVA977 GFTNSLRMLQ987 QKRWDEAAVN997 LAKSRWYNQT1007 PNRAKRVITT 1017 FRTGTWDAYA1027 ADEVWVVGMG1037 IVMSLIVLAI1047 VFGNVLVITA1057 IAKFERLQTV 1067 TNYFITSLAC1077 ADLVMGLAVV1087 PFGAAHILTK1097 TWTFGNFWCE1107 FWTSIDVLCV 1117 TASIETLCVI1127 AVDRYFAITS1137 PFKYQSLLTK1147 NKARVIILMV1157 WIVSGLTSFL 1167 PIQMHWYRAT1177 HQEAINCYAE1187 ETCCDFFTNQ1197 AYAIASSIVS1207 FYVPLVIMVF 1217 VYSRVFQEAK1227 RQLQKFALKE1268 HKALKTLGII1278 MGTFTLCWLP1288 FFIVNIVHVI 1298 QDNLIRKEVY1308 ILLNWIGYVN1318 SGFNPLIYCR1328 SPDFRIAFQE1338 LLCL |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KBY or .KBY2 or .KBY3 or :3KBY;style chemicals stick;color identity;select .A:1071 or .A:1126 or .A:1129 or .A:1130 or .A:1133 or .A:1137 or .A:1140 or .A:1141 or .A:1144 or .A:1145 or .A:1149 or .A:1152 or .A:1153 or .A:1156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[(1r)-1-Hydroxy-2-({2-[3-Methoxy-4-(2-Sulfanylethoxy)phenyl]ethyl}amino)ethyl]benzene-1,2-Diol | Ligand Info | |||||
| Structure Description | Structure of beta2 adrenoceptor bound to a covalent agonist and an engineered nanobody | PDB:4QKX | ||||
| Method | X-ray diffraction | Resolution | 3.30 Å | Mutation | Yes | [9] |
| PDB Sequence |
DAENLYFQGN
867 IFEMLRIDEG877 LRLKIYKDTE887 GYYTIGIGHL897 LTKSPSLNAA907 KSELDKAIGR 917 NTNGVITKDE927 AEKLFNQDVD937 AAVRGILRNA947 KLKPVYDSLD957 AVRRAALINM 967 VFQMGETGVA977 GFTNSLRMLQ987 QKRWDEAAVN997 LAKSRWYNQT1007 PNRAKRVITT 1017 FRTGTWDAYA1027 ADEVWVVGMG1037 IVMSLIVLAI1047 VFGNVLVITA1057 IAKFERLQTV 1067 TNYFITSLAC1077 ADLVMGLAVV1087 PFGAACILTK1097 TWTFGNFWCE1107 FWTSIDVLCV 1117 TASIETLCVI1127 AVDRYFAITS1137 PFKYQSLLTK1147 NKARVIILMV1157 WIVSGLTSFL 1167 PIQMHWYRAT1177 HQEAINCYAE1187 ETCCDFFTNQ1197 AYAIASSIVS1207 FYVPLVIMVF 1217 VYSRVFQEAK1227 RQLQKFALKE1268 HKALKTLGII1278 MGTFTLCWLP1288 FFIVNIVHVI 1298 QDNLIRKEVY1308 ILLNWIGYVN1318 SGFNPLIYCR1328 SPDFRIAFQE1338 LLCL |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .35V or .35V2 or .35V3 or :335V;style chemicals stick;color identity;select .A:1090 or .A:1093 or .A:1094 or .A:1098 or .A:1099 or .A:1109 or .A:1113 or .A:1114 or .A:1117 or .A:1118 or .A:1191 or .A:1192 or .A:1193 or .A:1199 or .A:1203 or .A:1204 or .A:1207 or .A:1286 or .A:1289 or .A:1290 or .A:1293 or .A:1308 or .A:1309 or .A:1312 or .A:1313 or .A:1316; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY1090
4.121
CYS1093
1.993
ILE1094
3.962
THR1098
4.680
TRP1099
4.560
TRP1109
3.598
ASP1113
2.700
VAL1114
3.395
VAL1117
4.012
THR1118
4.243
CYS1191
3.125
ASP1192
3.624
PHE1193
3.425
|
|||||
| Ligand Name: 3,6,9,12,15,18-Hexaoxaicosane-1,20-diol | Ligand Info | |||||
| Structure Description | Crystal structure of human beta2 adrenergic receptor bound to salmeterol and Nb71 | PDB:6MXT | ||||
| Method | X-ray diffraction | Resolution | 2.96 Å | Mutation | Yes | [4] |
| PDB Sequence |
GNIFEMLRID
9 EGLRLKIYKD19 TEGYYTIGIG29 HLLTKSPSLN39 AAKSELDKAI49 GRNTNGVITK 59 DEAEKLFNQD69 VDAAVRGILR79 NAKLKPVYDS89 LDAVRRAALI99 NMVFQMGETG 109 VAGFTNSLRM119 LQQKRWDEAA129 VNLAKSRWYN139 QTPNRAKRVI149 TTFRTGTWDA 159 YAADEVWVVG1035 MGIVMSLIVL1045 AIVFGNVLVI1055 TAIAKFERLQ1065 TVTNYFITSL 1075 ACADLVMGLA1085 VVPFGAAHIL1095 TKTWTFGNFW1105 CEFWTSIDVL1115 CVTASIETLC 1125 VIAVDRYFAI1135 TSPFKYQSLL1145 TKNKARVIIL1155 MVWIVSGLTS1165 FLPIQMHWYR 1175 ATHQEAINCY1185 AEETCCDFFT1195 NQAYAIASSI1205 VSFYVPLVIM1215 VFVYSRVFQE 1225 AKRQLQKIDK1263 FLKEHKALKT1274 LGIIMGTFTL1284 CWLPFFIVNI1294 VHVIQDNLIR 1304 KEVYILLNWI1314 GYVNSGFNPL1324 IYCRSPDFRI1334 AFQELLL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P33 or .P332 or .P333 or :3P33;style chemicals stick;color identity;select .A:23 or .A:31 or .A:32 or .A:33 or .A:34 or .A:44 or .A:104 or .A:105 or .A:106; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Cysteine-S-Acetamide | Ligand Info | |||||
| Structure Description | Crystal structure of human beta2 adrenergic receptor bound to salmeterol and Nb71 | PDB:6MXT | ||||
| Method | X-ray diffraction | Resolution | 2.96 Å | Mutation | Yes | [4] |
| PDB Sequence |
GNIFEMLRID
9 EGLRLKIYKD19 TEGYYTIGIG29 HLLTKSPSLN39 AAKSELDKAI49 GRNTNGVITK 59 DEAEKLFNQD69 VDAAVRGILR79 NAKLKPVYDS89 LDAVRRAALI99 NMVFQMGETG 109 VAGFTNSLRM119 LQQKRWDEAA129 VNLAKSRWYN139 QTPNRAKRVI149 TTFRTGTWDA 159 YAADEVWVVG1035 MGIVMSLIVL1045 AIVFGNVLVI1055 TAIAKFERLQ1065 TVTNYFITSL 1075 ACADLVMGLA1085 VVPFGAAHIL1095 TKTWTFGNFW1105 CEFWTSIDVL1115 CVTASIETLC 1125 VIAVDRYFAI1135 TSPFKYQSLL1145 TKNKARVIIL1155 MVWIVSGLTS1165 FLPIQMHWYR 1175 ATHQEAINCY1185 AEETCCDFFT1195 NQAYAIASSI1205 VSFYVPLVIM1215 VFVYSRVFQE 1225 AKRQLQKIDK1263 FLKEHKALKT1274 LGIIMGTFTL1284 CWLPFFIVNI1294 VHVIQDNLIR 1304 KEVYILLNWI1314 GYVNSGFNPL1324 IYCRSPDFRI1334 AFQELLL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YCM or .YCM2 or .YCM3 or :3YCM;style chemicals stick;color identity;select .A:1229 or .A:1230 or .A:1233 or .A:1234 or .A:1263 or .A:1264 or .A:1266 or .A:1267 or .A:1268 or .A:1269 or .A:1336 or .A:1337 or .A:1338 or .A:1339 or .A:1340 or .A:1342; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Ethyl 4-({(2s)-2-Hydroxy-3-[(1-Methylethyl)amino]propyl}oxy)-3-Methyl-1-Benzofuran-2-Carboxylate | Ligand Info | |||||
| Structure Description | Crystal structure of the human beta2 adrenergic receptor in complex with a novel inverse agonist | PDB:3NY9 | ||||
| Method | X-ray diffraction | Resolution | 2.84 Å | Mutation | Yes | [10] |
| PDB Sequence |
WVVGMGIVMS
41 LIVLAIVFGN51 VLVITAIAKF61 ERLQTVTNYF71 ITSLACADLV81 MGLAVVPFGA 91 AHILMKMWTF101 GNFWCEFWTS111 IDVLCVTASI121 WTLCVIAVDR131 YFAITSPFKY 141 QSLLTKNKAR151 VIILMVWIVS161 GLTSFLPIQM171 HWYRATHQEA181 INCYAEETCC 191 DFFTNQAYAI201 ASSIVSFYVP211 LVIMVFVYSR221 VFQEAKRQLN1002 IFEMLRIDEG 1012 LRLKIYKDTE1022 GYYTIGIGHL1032 LTKSPSLNAA1042 KSELDKAIGR1052 NTNGVITKDE 1062 AEKLFNQDVD1072 AAVRGILRNA1082 KLKPVYDSLD1092 AVRRAALINM1102 VFQMGETGVA 1112 GFTNSLRMLQ1122 QKRWDEAAVN1132 LAKSRWYNQT1142 PNRAKRVITT1152 FRTGTWDAYK 263 FCLKEHKALK273 TLGIIMGTFT283 LCWLPFFIVN293 IVHVIQDNLI303 RKEVYILLNW 313 IGYVNSGFNP323 LIYCRSPDFR333 IAFQELLCL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JSZ or .JSZ2 or .JSZ3 or :3JSZ;style chemicals stick;color identity;select .A:82 or .A:109 or .A:110 or .A:113 or .A:114 or .A:117 or .A:118 or .A:193 or .A:195 or .A:199 or .A:200 or .A:203 or .A:204 or .A:207 or .A:286 or .A:289 or .A:290 or .A:293 or .A:308 or .A:312 or .A:316; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET82
4.722
TRP109
3.782
THR110
3.769
ASP113
2.661
VAL114
3.700
VAL117
3.667
THR118
3.779
PHE193
3.454
THR195
3.812
TYR199
3.433
ALA200
3.589
|
|||||
| Ligand Name: (2s)-1-(9h-Carbazol-4-Yloxy)-3-(Isopropylamino)propan-2-Ol | Ligand Info | |||||
| Structure Description | High resolution crystal structure of human B2-adrenergic G protein-coupled receptor. | PDB:2RH1 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [6] |
| PDB Sequence |
DEVWVVGMGI
38 VMSLIVLAIV48 FGNVLVITAI58 AKFERLQTVT68 NYFITSLACA78 DLVMGLAVVP 88 FGAAHILMKM98 WTFGNFWCEF108 WTSIDVLCVT118 ASIETLCVIA128 VDRYFAITSP 138 FKYQSLLTKN148 KARVIILMVW158 IVSGLTSFLP168 IQMHWYRATH178 QEAINCYAEE 188 TCCDFFTNQA198 YAIASSIVSF208 YVPLVIMVFV218 YSRVFQEAKR228 QLNIFEMLRI 1009 DEGLRLKIYK1019 DTEGYYTIGI1029 GHLLTKSPSL1039 NAAKSELDKA1049 IGRNTNGVIT 1059 KDEAEKLFNQ1069 DVDAAVRGIL1079 RNAKLKPVYD1089 SLDAVRRAAL1099 INMVFQMGET 1109 GVAGFTNSLR1119 MLQQKRWDEA1129 AVNLAKSRWY1139 NQTPNRAKRV1149 ITTFRTGTWD 1159 AYKFCLKEHK270 ALKTLGIIMG280 TFTLCWLPFF290 IVNIVHVIQD300 NLIRKEVYIL 310 LNWIGYVNSG320 FNPLIYCRSP330 DFRIAFQELL340 CL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CAU or .CAU2 or .CAU3 or :3CAU;style chemicals stick;color identity;select .A:109 or .A:110 or .A:113 or .A:114 or .A:117 or .A:118 or .A:193 or .A:195 or .A:199 or .A:200 or .A:203 or .A:204 or .A:207 or .A:286 or .A:289 or .A:290 or .A:293 or .A:308 or .A:312 or .A:316; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP109
3.723
THR110
4.430
ASP113
2.608
VAL114
3.811
VAL117
3.980
THR118
3.904
PHE193
3.496
THR195
4.321
TYR199
3.861
ALA200
4.268
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-Carbamoyl-N-[(2r)-2-Cyclohexyl-2-Phenylacetyl]-L-Phenylalanyl-3-Bromo-N-Methyl-L-Phenylalaninamide | Ligand Info | |||||
| Structure Description | Structure of beta2 adrenoceptor bound to carazolol and an intracellular allosteric antagonist | PDB:5X7D | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [11] |
| PDB Sequence |
VWVVGMGIVM
40 SLIVLAIVFG50 NVLVITAIAK60 FERLQTVTNY70 FITSLACADL80 VMGLAVVPFG 90 AAHILMKMWT100 FGNFWCEFWT110 SIDVLCVTAS120 IETLCVIAVD130 RYFAITSPFK 140 YQSLLTKNKA150 RVIILMVWIV160 SGLTSFLPIQ170 MHWYRATHQE180 AINCYAEETC 190 CDFFTNQAYA200 IASSIVSFYV210 PLVIMVFVYS220 RVFQEAKRQL230 NIFEMLRIDE 1011 GLRLKIYKDT1021 EGYYTIGIGH1031 LLTKSPSLNA1041 AKSELDKAIG1051 RNTNGVITKD 1061 EAEKLFNQDV1071 DAAVRGILRN1081 AKLKPVYDSL1091 DAVRRAALIN1101 MVFQMGETGV 1111 AGFTNSLRML1121 QQKRWDEAAV1131 NLAKSRWYNQ1141 TPNRAKRVIT1151 TFRTGTWDAY 1161 KFCLKEHKAL272 KTLGIIMGTF282 TLCWLPFFIV292 NIVHVIQDNL302 IRKEVYILLN 312 WIGYVNSGFN322 PLIYCRSPDF332 RIAFQELLCL342
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8VS or .8VS2 or .8VS3 or :38VS;style chemicals stick;color identity;select .A:54 or .A:57 or .A:58 or .A:61 or .A:63 or .A:64 or .A:66 or .A:68 or .A:69 or .A:72 or .A:267 or .A:270 or .A:271 or .A:274 or .A:275 or .A:326 or .A:328 or .A:329 or .A:330 or .A:331 or .A:332 or .A:334 or .A:335; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL54
3.661
ALA57
4.425
ILE58
3.521
PHE61
4.089
ARG63
2.949
LEU64
3.353
THR66
4.026
THR68
4.629
ASN69
3.228
ILE72
4.346
LYS267
3.646
LYS270
3.689
|
|||||
| Ligand Name: 6-bromo-N~2~-phenylquinazoline-2,4-diamine | Ligand Info | |||||
| Structure Description | The beta2 adrenergic receptor bound to a negative allosteric modulator | PDB:6OBA | ||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | Yes | [12] |
| PDB Sequence |
VWVVGMGIVM
40 SLIVLAIVFG50 NVLVITAIAK60 FERLQTVTNY70 FITSLACADL80 VMGLAVVPFG 90 AAHILMKMWT100 FGNFWCEFWT110 SIDVLCVTAS120 IETLCVIAVD130 RYFAITSPFK 140 YQSLLTKNKA150 RVIILMVWIV160 SGLTSFLPIQ170 MHWYRATHQE180 AINCYAEETC 190 CDFFTNQAYA200 IASSIVSFYV210 PLVIMVFVYS220 RVFQEAKRQL230 NIFEMLRIDE 1011 GLRLKIYKDT1021 EGYYTIGIGH1031 LLTKSPSLNA1041 AKSELDKAIG1051 RNTNGVITKD 1061 EAEKLFNQDV1071 DAAVRGILRN1081 AKLKPVYDSL1091 DAVRRAALIN1101 MVFQMGETGV 1111 AGFTNSLRML1121 QQKRWDEAAV1131 NLAKSRWYNQ1141 TPNRAKRVIT1151 TFRTGTWDAY 1161 KFCLKEHKAL272 KTLGIIMGTF282 TLCWLPFFIV292 NIVHVIQDNL302 IRKEVYILLN 312 WIGYVNSGFN322 PLIYCRSPDF332 RIAFQELLCL342
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .M3J or .M3J2 or .M3J3 or :3M3J;style chemicals stick;color identity;select .A:122 or .A:125 or .A:126 or .A:129 or .A:206 or .A:207 or .A:210 or .A:211 or .A:214; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (S)-Alprenolol | Ligand Info | |||||
| Structure Description | XFEL beta2 AR structure by ligand exchange from Timolol to Alprenolol. | PDB:6PS2 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [5] |
| PDB Sequence |
RDEVWVVGMG
37 IVMSLIVLAI47 VFGNVLVITA57 IAKFERLQTV67 TNYFITSLAC77 ADLVMGLAVV 87 PFGAAHILMK97 MWTFGNFWCE107 FWTSIDVLCV117 TASIWTLCVI127 AVDRYFAITS 137 PFKYQSLLTK147 NKARVIILMV157 WIVSGLTSFL167 PIQMHWYRAT177 HQEAINCYAE 187 ETCCDFFTNQ197 AYAIASSIVS207 FYVPLVIMVF217 VYSRVFQEAK227 RQLNIFEMLR 1008 IDEGLRLKIY1018 KDTEGYYTIG1028 IGHLLTKSPS1038 LNAAKSELDK1048 AIGRNTNGVI 1058 TKDEAEKLFN1068 QDVDAAVRGI1078 LRNAKLKPVY1088 DSLDAVRRAA1098 LINMVFQMGE 1108 TGVAGFTNSL1118 RMLQQKRWDE1128 AAVNLAKSRW1138 YNQTPNRAKR1148 VITTFRTGTW 1158 DAYKFCLKEH269 KALKTLGIIM279 GTFTLCWLPF289 FIVNIVHVIQ299 DNLIRKEVYI 309 LLNWIGYVNS319 GFNPLIYCRS329 PDFRIAFQEL339 LCL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JTZ or .JTZ2 or .JTZ3 or :3JTZ;style chemicals stick;color identity;select .A:82 or .A:109 or .A:110 or .A:113 or .A:114 or .A:117 or .A:118 or .A:193 or .A:195 or .A:199 or .A:200 or .A:203 or .A:204 or .A:207 or .A:286 or .A:289 or .A:290 or .A:293 or .A:308 or .A:312 or .A:316; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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MET82
4.855
TRP109
3.794
THR110
3.697
ASP113
2.719
VAL114
3.716
VAL117
3.744
THR118
3.702
PHE193
3.591
THR195
4.967
TYR199
4.370
ALA200
4.017
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (S)-Carvedilol | Ligand Info | |||||
| Structure Description | XFEL beta2 AR structure by ligand exchange from Timolol to Carvedilol. | PDB:6PS3 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [5] |
| PDB Sequence |
DEVWVVGMGI
38 VMSLIVLAIV48 FGNVLVITAI58 AKFERLQTVT68 NYFITSLACA78 DLVMGLAVVP 88 FGAAHILMKM98 WTFGNFWCEF108 WTSIDVLCVT118 ASIWTLCVIA128 VDRYFAITSP 138 FKYQSLLTKN148 KARVIILMVW158 IVSGLTSFLP168 IQMHWYRATH178 QEAINCYAEE 188 TCCDFFTNQA198 YAIASSIVSF208 YVPLVIMVFV218 YSRVFQEAKR228 QLNIFEMLRI 1009 DEGLRLKIYK1019 DTEGYYTIGI1029 GHLLTKSPSL1039 NAAKSELDKA1049 IGRNTNGVIT 1059 KDEAEKLFNQ1069 DVDAAVRGIL1079 RNAKLKPVYD1089 SLDAVRRAAL1099 INMVFQMGET 1109 GVAGFTNSLR1119 MLQQKRWDEA1129 AVNLAKSRWY1139 NQTPNRAKRV1149 ITTFRTGTWD 1159 AYKFCLKEHK270 ALKTLGIIMG280 TFTLCWLPFF290 IVNIVHVIQD300 NLIRKEVYIL 310 LNWIGYVNSG320 FNPLIYCRSP330 DFRIAFQELL340 CL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CVD or .CVD2 or .CVD3 or :3CVD;style chemicals stick;color identity;select .A:90 or .A:93 or .A:94 or .A:109 or .A:110 or .A:113 or .A:114 or .A:117 or .A:118 or .A:191 or .A:192 or .A:193 or .A:195 or .A:199 or .A:200 or .A:203 or .A:204 or .A:207 or .A:286 or .A:289 or .A:290 or .A:293 or .A:308 or .A:309 or .A:312 or .A:313 or .A:316; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY90
3.838
HIS93
3.624
ILE94
3.681
TRP109
3.753
THR110
4.649
ASP113
2.844
VAL114
3.775
VAL117
3.763
THR118
3.819
CYS191
3.973
ASP192
4.586
PHE193
3.729
THR195
3.993
TYR199
3.681
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| Ligand Name: (2s,3s)-1-[(7-Methyl-2,3-Dihydro-1h-Inden-4-Yl)oxy]-3-[(1-Methylethyl)amino]butan-2-Ol | Ligand Info | |||||
| Structure Description | XFEL beta2 AR structure by ligand exchange from Timolol to ICI-118551. | PDB:6PS4 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [5] |
| PDB Sequence |
DEVWVVGMGI
38 VMSLIVLAIV48 FGNVLVITAI58 AKFERLQTVT68 NYFITSLACA78 DLVMGLAVVP 88 FGAAHILMKM98 WTFGNFWCEF108 WTSIDVLCVT118 ASIWTLCVIA128 VDRYFAITSP 138 FKYQSLLTKN148 KARVIILMVW158 IVSGLTSFLP168 IQMHWYRATH178 QEAINCYAEE 188 TCCDFFTNQA198 YAIASSIVSF208 YVPLVIMVFV218 YSRVFQEAKR228 QLNIFEMLRI 1009 DEGLRLKIYK1019 DTEGYYTIGI1029 GHLLTKSPSL1039 NAAKSELDKA1049 IGRNTNGVIT 1059 KDEAEKLFNQ1069 DVDAAVRGIL1079 RNAKLKPVYD1089 SLDAVRRAAL1099 INMVFQMGET 1109 GVAGFTNSLR1119 MLQQKRWDEA1129 AVNLAKSRWY1139 NQTPNRAKRV1149 ITTFRTGTWD 1159 AYKFCLKEHK270 ALKTLGIIMG280 TFTLCWLPFF290 IVNIVHVIQD300 NLIRKEVYIL 310 LNWIGYVNSG320 FNPLIYCRSP330 DFRIAFQELL340 CL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JRZ or .JRZ2 or .JRZ3 or :3JRZ;style chemicals stick;color identity;select .A:109 or .A:110 or .A:113 or .A:114 or .A:117 or .A:118 or .A:193 or .A:199 or .A:200 or .A:203 or .A:204 or .A:207 or .A:286 or .A:289 or .A:290 or .A:293 or .A:308 or .A:312 or .A:316; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol | Ligand Info | |||||
| Structure Description | XFEL beta2 AR structure by ligand exchange from Timolol to Propranolol. | PDB:6PS5 | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | Yes | [5] |
| PDB Sequence |
DEVWVVGMGI
38 VMSLIVLAIV48 FGNVLVITAI58 AKFERLQTVT68 NYFITSLACA78 DLVMGLAVVP 88 FGAAHILMKM98 WTFGNFWCEF108 WTSIDVLCVT118 ASIWTLCVIA128 VDRYFAITSP 138 FKYQSLLTKN148 KARVIILMVW158 IVSGLTSFLP168 IQMHWYRATH178 QEAINCYAEE 188 TCCDFFTNQA198 YAIASSIVSF208 YVPLVIMVFV218 YSRVFQEAKR228 QLNIFEMLRI 1009 DEGLRLKIYK1019 DTEGYYTIGI1029 GHLLTKSPSL1039 NAAKSELDKA1049 IGRNTNGVIT 1059 KDEAEKLFNQ1069 DVDAAVRGIL1079 RNAKLKPVYD1089 SLDAVRRAAL1099 INMVFQMGET 1109 GVAGFTNSLR1119 MLQQKRWDEA1129 AVNLAKSRWY1139 NQTPNRAKRV1149 ITTFRTGTWD 1159 AYKFCLKEHK270 ALKTLGIIMG280 TFTLCWLPFF290 IVNIVHVIQD300 NLIRKEVYIL 310 LNWIGYVNSG320 FNPLIYCRSP330 DFRIAFQELL340 CL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SNP or .SNP2 or .SNP3 or :3SNP;style chemicals stick;color identity;select .A:109 or .A:110 or .A:113 or .A:114 or .A:117 or .A:118 or .A:193 or .A:199 or .A:200 or .A:203 or .A:204 or .A:207 or .A:286 or .A:289 or .A:290 or .A:293 or .A:308 or .A:312 or .A:316; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Different Conformational Responses of the beta2-Adrenergic Receptor-Gs Complex upon Binding of the Partial Agonist Salbutamol or the Full Agonist Isoprenaline. doi:10.1093/nsr/nwaa284. | ||||
| REF 2 | Single-particle cryo-EM structural studies of the beta(2)AR-Gs complex bound with a full agonist formoterol. Cell Discov. 2020 Jul 7;6:45. | ||||
| REF 3 | Adrenaline-activated structure of beta2-adrenoceptor stabilized by an engineered nanobody. Nature. 2013 Oct 24;502(7472):575-579. | ||||
| REF 4 | Structural insights into binding specificity, efficacy and bias of a beta(2)AR partial agonist. Nat Chem Biol. 2018 Nov;14(11):1059-1066. | ||||
| REF 5 | Toward G protein-coupled receptor structure-based drug design using X-ray lasers. IUCrJ. 2019 Oct 24;6(Pt 6):1106-1119. | ||||
| REF 6 | High-resolution crystal structure of an engineered human beta2-adrenergic G protein-coupled receptor. Science. 2007 Nov 23;318(5854):1258-65. | ||||
| REF 7 | Structure and function of an irreversible agonist-beta(2) adrenoceptor complex. Nature. 2011 Jan 13;469(7329):236-40. | ||||
| REF 8 | Mechanism of beta(2)AR regulation by an intracellular positive allosteric modulator. Science. 2019 Jun 28;364(6447):1283-1287. | ||||
| REF 9 | Covalent agonists for studying G protein-coupled receptor activation. Proc Natl Acad Sci U S A. 2014 Jul 22;111(29):10744-8. | ||||
| REF 10 | Conserved binding mode of human beta2 adrenergic receptor inverse agonists and antagonist revealed by X-ray crystallography. J Am Chem Soc. 2010 Aug 25;132(33):11443-5. | ||||
| REF 11 | Mechanism of intracellular allosteric beta(2)AR antagonist revealed by X-ray crystal structure. Nature. 2017 Aug 24;548(7668):480-484. | ||||
| REF 12 | An allosteric modulator binds to a conformational hub in the beta(2) adrenergic receptor. Nat Chem Biol. 2020 Jul;16(7):749-755. | ||||
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