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 | (S)-Alprenolol | Ligand Info | |||
| Canonical SMILES | CC(C)NCC(COC1=CC=CC=C1CC=C)O | ||||
| InChI | 1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3/t14-/m0/s1 | ||||
| InChIKey | PAZJSJFMUHDSTF-AWEZNQCLSA-N | ||||
| PubChem Compound ID | 204665 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3NYA Crystal structure of the human beta2 adrenergic receptor in complex with the neutral antagonist alprenolol | ||||||
| Method | X-ray diffraction | Resolution | 3.16 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
4.490
TRP109
3.629
THR110
3.745
ASP113
2.654
VAL114
3.582
VAL117
3.729
THR118
3.793
PHE193
3.873
TYR199
4.124
ALA200
4.285
|
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| PDB ID: 6OBA The beta2 adrenergic receptor bound to a negative allosteric modulator | ||||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | Yes | [2] |
| 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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|
|
TRP109
3.625
THR110
3.826
ASP113
2.753
VAL114
3.565
VAL117
3.908
THR118
3.766
PHE193
4.106
THR195
4.971
TYR199
4.262
ALA200
3.977
|
|||||
| PDB ID: 6PS2 XFEL beta2 AR structure by ligand exchange from Timolol to Alprenolol. | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [3] |
| 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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|
|
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
|
|||||
| PDB ID: 6PRZ XFEL beta2 AR structure by ligand exchange from Alprenolol to Alprenolol. | ||||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [3] |
| 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
|
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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: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
3.729
THR110
3.795
ASP113
2.714
VAL114
3.669
VAL117
3.974
THR118
4.058
PHE193
3.509
THR195
4.433
TYR199
3.783
ALA200
3.862
|
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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 | An allosteric modulator binds to a conformational hub in the beta(2) adrenergic receptor. Nat Chem Biol. 2020 Jul;16(7):749-755. | ||||
| REF 3 | 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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