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 | Timolol | Ligand Info | |||
| Canonical SMILES | CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O | ||||
| InChI | 1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1 | ||||
| InChIKey | BLJRIMJGRPQVNF-JTQLQIEISA-N | ||||
| PubChem Compound ID | 33624 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3D4S Cholesterol bound form of human beta2 adrenergic receptor. | ||||||
| Method | X-ray diffraction | Resolution | 2.80 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
|
|||||
|
|
MET82
4.800
TRP109
3.863
THR110
3.655
ASP113
2.693
VAL114
3.552
VAL117
3.318
THR118
3.174
PHE193
3.773
TYR199
3.380
ALA200
4.375
|
|||||
| PDB ID: 6PS6 XFEL beta2 AR structure by ligand exchange from Timolol to Timolol. | ||||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [2] |
| 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
|
|||||
|
|
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
|
|||||
| PDB ID: 6PS1 XFEL beta2 AR structure by ligand exchange from Alprenolol to Timolol. | ||||||
| Method | X-ray diffraction | Resolution | 3.20 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
|
|||||
|
|
MET82
4.777
TRP109
3.770
THR110
3.742
ASP113
2.711
VAL114
3.428
VAL117
3.466
THR118
3.229
PHE193
3.409
TYR199
3.868
ALA200
4.891
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | A specific cholesterol binding site is established by the 2.8 A structure of the human beta2-adrenergic receptor. Structure. 2008 Jun;16(6):897-905. | ||||
| 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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