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 | 1,4-Butanediol | Ligand Info | |||
| Canonical SMILES | C(CCO)CO | ||||
| InChI | 1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2 | ||||
| InChIKey | WERYXYBDKMZEQL-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 8064 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| 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 | [1] |
| 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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| 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 | [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
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| 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 | [3] |
| 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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| PDB ID: 5D6L beta2AR-T4L - CIM | ||||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | Yes | [4] |
| 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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| 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 | [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
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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:276 or .A:279 or .A:280 or .A:283; 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 | High-resolution crystal structure of an engineered human beta2-adrenergic G protein-coupled receptor. Science. 2007 Nov 23;318(5854):1258-65. | ||||
| REF 2 | 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 3 | Mechanism of intracellular allosteric beta(2)AR antagonist revealed by X-ray crystal structure. Nature. 2017 Aug 24;548(7668):480-484. | ||||
| REF 4 | The cubicon method for concentrating membrane proteins in the cubic mesophase. Nat Protoc. 2017 Sep;12(9):1745-1762. | ||||
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