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,3s)-1-[(7-Methyl-2,3-Dihydro-1h-Inden-4-Yl)oxy]-3-[(1-Methylethyl)amino]butan-2-Ol | Ligand Info | |||
| Canonical SMILES | CC1=C2CCCC2=C(C=C1)OCC(C(C)NC(C)C)O | ||||
| InChI | 1S/C17H27NO2/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3/t13-,16+/m0/s1 | ||||
| InChIKey | VFIDUCMKNJIJTO-XJKSGUPXSA-N | ||||
| PubChem Compound ID | 5311179 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3NY8 Crystal structure of the human beta2 adrenergic receptor in complex with the inverse agonist ICI 118,551 | ||||||
| Method | X-ray diffraction | Resolution | 2.84 Å | Mutation | Yes | [1] |
| 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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MET82
4.999
TRP109
4.257
THR110
4.496
ASP113
2.651
VAL114
3.435
VAL117
3.850
THR118
3.863
PHE193
3.677
TYR199
4.585
ALA200
4.895
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| PDB ID: 6PS4 XFEL beta2 AR structure by ligand exchange from Timolol to ICI-118551. | ||||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [2] |
| 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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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 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 2 | Toward G protein-coupled receptor structure-based drug design using X-ray lasers. IUCrJ. 2019 Oct 24;6(Pt 6):1106-1119. | ||||
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