Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | (2s)-1-(9h-Carbazol-4-Yloxy)-3-(Isopropylamino)propan-2-Ol | Ligand Info | |||
| Canonical SMILES | CC(C)NCC(COC1=CC=CC2=C1C3=CC=CC=C3N2)O | ||||
| InChI | 1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3/t13-/m0/s1 | ||||
| InChIKey | BQXQGZPYHWWCEB-ZDUSSCGKSA-N | ||||
| PubChem Compound ID | 13023332 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5JQH Structure of beta2 adrenoceptor bound to carazolol and inactive-state stabilizing nanobody, Nb60 | ||||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | Yes | [1] |
| PDB Sequence |
NIFEMLRIDE
876 FNQDVDAAVR941 GILRNAKLKP951 VYDSLDAVRR961 AALINMVFQM971 GETGVAGFTN 981 SLRMLQQKRW991 DEAAVNLAKS1001 RWYNQTPNRA1011 KRVITTFRTG1021 TWDAYAADEV 1031 WVVGMGIVMS1041 LIVLAIVFGN1051 VLVITAIAKF1061 ERLQTVTNYF1071 ITSLACADLV 1081 MGLAVVPFGA1091 AHILTKTWTF1101 GNFWCEFWTS1111 IDVLCVTASI1121 ETLCVIAVDR 1131 YFAITSPFKY1141 QSLLTKNKAR1151 VIILMVWIVS1161 GLTSFLPIQM1171 HWYRATHQEA 1181 INCYAEETCC1191 DFFTNQAYAI1201 ASSIVSFYVP1211 LVIMVFVYSR1221 VFQEAKRQLD 1262 KFALKEHKAL1272 KTLGIIMGTF1282 TLCWLPFFIV1292 NIVHVIQDNL1302 IRKEVYILLN 1312 WIGYVNSGFN1322 PLIYCRSPDF1332 RIAFQELLCL1342 R
|
|||||
|
|
TRP1109
3.721
THR1110
3.982
ASP1113
2.796
VAL1114
3.558
VAL1117
4.138
THR1118
3.896
PHE1193
3.534
THR1195
4.375
TYR1199
4.425
ALA1200
3.761
|
|||||
| PDB ID: 2RH1 High resolution crystal structure of human B2-adrenergic G protein-coupled receptor. | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [2] |
| 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
|
|||||
|
|
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
|
|||||
| PDB ID: 5D5A In meso in situ serial X-ray crystallography structure of the Beta2-adrenergic receptor at 100 K | ||||||
| Method | X-ray diffraction | Resolution | 2.48 Å | Mutation | Yes | [3] |
| 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
|
|||||
|
|
TRP109
4.103
THR110
3.925
ASP113
2.541
VAL114
3.535
VAL117
3.714
THR118
3.509
PHE193
3.689
THR195
4.323
TYR199
3.605
ALA200
4.262
|
|||||
| PDB ID: 5X7D Structure of beta2 adrenoceptor bound to carazolol and an intracellular allosteric antagonist | ||||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [4] |
| 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 .CAU or .CAU2 or .CAU3 or :3CAU;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
4.793
TRP109
3.789
THR110
4.189
ASP113
2.660
VAL114
3.608
VAL117
4.006
THR118
4.039
PHE193
3.563
THR195
4.316
TYR199
3.957
ALA200
3.966
|
|||||
| PDB ID: 5D6L beta2AR-T4L - CIM | ||||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | Yes | [5] |
| 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
|
|||||
|
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
3.660
THR110
4.247
ASP113
2.539
VAL114
3.596
VAL117
3.965
THR118
3.874
PHE193
3.524
THR195
4.263
TYR199
3.856
ALA200
4.248
|
|||||
| PDB ID: 5D5B In meso X-ray crystallography structure of the Beta2-adrenergic receptor at 100 K | ||||||
| Method | X-ray diffraction | Resolution | 3.80 Å | Mutation | No | [3] |
| 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
|
|||||
|
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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP109
3.987
THR110
3.920
ASP113
2.639
VAL114
3.538
VAL117
3.658
THR118
3.520
PHE193
3.249
THR195
4.788
TYR199
3.840
ALA200
4.239
|
|||||
| PDB ID: 6PS0 XFEL beta2 AR structure by ligand exchange from Alprenolol to Carazolol. | ||||||
| Method | X-ray diffraction | Resolution | 3.40 Å | Mutation | Yes | [6] |
| PDB Sequence |
VWVVGMGIVM
40 SLIVLAIVFG50 NVLVITAIAK60 FERLQTVTNY70 FITSLACADL80 VMGLAVVPFG 90 AAHILMKMWT100 FGNFWCEFWT110 SIDVLCVTAS120 IWTLCVIAVD130 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 .CAU or .CAU2 or .CAU3 or :3CAU;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:312 or .A:316; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET82
4.880
TRP109
3.612
THR110
3.465
ASP113
2.776
VAL114
3.683
VAL117
3.542
THR118
3.363
PHE193
3.593
THR195
3.906
TYR199
4.101
|
|||||
| PDB ID: 4GBR N-Terminal T4 Lysozyme Fusion Facilitates Crystallization of a G Protein Coupled Receptor | ||||||
| Method | X-ray diffraction | Resolution | 3.99 Å | Mutation | Yes | [7] |
| PDB Sequence |
DEVWVVGMGI
38 VMSLIVLAIV48 FGNVLVITAI58 AKFERLQTVT68 NYFITSLACA78 DLVMGLAVVP 88 FGAAHILTKT98 WTFGNFWCEF108 WTSIDVLCVT118 ASIETLCVIA128 VDRYFAITSP 138 FKYQSLLTKN148 KARVIILMVW158 IVSGLTSFLP168 IQMHWYRATH178 QEAINCYAEE 188 TCCDFFTNQA198 YAIASSIVSF208 YVPLVIMVFV218 YSRVFQEAKR228 QLQKIDKFCL 238 KEHKALKTLG248 IIMGTFTLCW258 LPFFIVNIVH268 VIQDNLIRKE278 VYILLNWIGY 288 VNSGFNPLIY298 CRSPDFRIAF308 QELLCL
|
|||||
|
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:258 or .A:261 or .A:262 or .A:265 or .A:280 or .A:284 or .A:288; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP109
3.807
THR110
4.104
ASP113
2.683
VAL114
3.548
VAL117
3.680
THR118
3.746
PHE193
3.328
THR195
4.332
TYR199
4.297
ALA200
4.002
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Allosteric nanobodies reveal the dynamic range and diverse mechanisms of G-protein-coupled receptor activation. Nature. 2016 Jul 21;535(7612):448-52. | ||||
| REF 2 | High-resolution crystal structure of an engineered human beta2-adrenergic G protein-coupled receptor. Science. 2007 Nov 23;318(5854):1258-65. | ||||
| REF 3 | In meso in situ serial X-ray crystallography of soluble and membrane proteins at cryogenic temperatures. Acta Crystallogr D Struct Biol. 2016 Jan;72(Pt 1):93-112. | ||||
| REF 4 | Mechanism of intracellular allosteric beta(2)AR antagonist revealed by X-ray crystal structure. Nature. 2017 Aug 24;548(7668):480-484. | ||||
| REF 5 | The cubicon method for concentrating membrane proteins in the cubic mesophase. Nat Protoc. 2017 Sep;12(9):1745-1762. | ||||
| REF 6 | Toward G protein-coupled receptor structure-based drug design using X-ray lasers. IUCrJ. 2019 Oct 24;6(Pt 6):1106-1119. | ||||
| REF 7 | N-terminal T4 lysozyme fusion facilitates crystallization of a G protein coupled receptor. PLoS One. 2012;7(10):e46039. | ||||
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