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 | Oleic acid | Ligand Info | |||
| Canonical SMILES | CCCCCCCCC=CCCCCCCCC(=O)O | ||||
| InChI | 1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- | ||||
| InChIKey | ZQPPMHVWECSIRJ-KTKRTIGZSA-N | ||||
| PubChem Compound ID | 445639 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6MXT Crystal structure of human beta2 adrenergic receptor bound to salmeterol and Nb71 | ||||||
| Method | X-ray diffraction | Resolution | 2.96 Å | Mutation | Yes | [1] |
| PDB Sequence |
GNIFEMLRID
9 EGLRLKIYKD19 TEGYYTIGIG29 HLLTKSPSLN39 AAKSELDKAI49 GRNTNGVITK 59 DEAEKLFNQD69 VDAAVRGILR79 NAKLKPVYDS89 LDAVRRAALI99 NMVFQMGETG 109 VAGFTNSLRM119 LQQKRWDEAA129 VNLAKSRWYN139 QTPNRAKRVI149 TTFRTGTWDA 159 YAADEVWVVG1035 MGIVMSLIVL1045 AIVFGNVLVI1055 TAIAKFERLQ1065 TVTNYFITSL 1075 ACADLVMGLA1085 VVPFGAAHIL1095 TKTWTFGNFW1105 CEFWTSIDVL1115 CVTASIETLC 1125 VIAVDRYFAI1135 TSPFKYQSLL1145 TKNKARVIIL1155 MVWIVSGLTS1165 FLPIQMHWYR 1175 ATHQEAINCY1185 AEETCCDFFT1195 NQAYAIASSI1205 VSFYVPLVIM1215 VFVYSRVFQE 1225 AKRQLQKIDK1263 FLKEHKALKT1274 LGIIMGTFTL1284 CWLPFFIVNI1294 VHVIQDNLIR 1304 KEVYILLNWI1314 GYVNSGFNPL1324 IYCRSPDFRI1334 AFQELLL
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| 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 | [2] |
| 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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| 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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TRP32
4.135
MET36
3.836
VAL39
4.553
MET40
3.764
ILE43
4.022
VAL48
4.061
VAL52
4.159
THR56
3.352
LEU84
4.273
ILE94
3.903
VAL129
4.586
TYR132
3.701
PHE133
4.523
MET215
4.621
VAL216
3.603
PHE217
3.068
|
|||||
| PDB ID: 6PS3 XFEL beta2 AR structure by ligand exchange from Timolol to Carvedilol. | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [3] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OLA or .OLA2 or .OLA3 or :3OLA;style chemicals stick;color identity;select .A:32 or .A:36 or .A:39 or .A:40 or .A:43 or .A:48 or .A:52 or .A:56 or .A:84 or .A:94 or .A:132 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:223 or .A:276 or .A:279 or .A:280 or .A:283 or .A:306 or .A:309 or .A:310 or .A:313 or .A:314 or .A:317; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP32
4.447
MET36
4.668
VAL39
4.918
MET40
3.708
ILE43
3.935
VAL48
4.185
VAL52
4.520
THR56
3.868
LEU84
3.983
ILE94
4.478
TYR132
3.940
ILE214
4.725
MET215
4.540
VAL216
3.644
PHE217
3.125
|
|||||
| 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 | [3] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OLA or .OLA2 or .OLA3 or :3OLA;style chemicals stick;color identity;select .A:32 or .A:36 or .A:39 or .A:40 or .A:43 or .A:48 or .A:52 or .A:56 or .A:84 or .A:94 or .A:129 or .A:132 or .A:133 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:223 or .A:276 or .A:279 or .A:280 or .A:283 or .A:287 or .A:306 or .A:309 or .A:310 or .A:313 or .A:314 or .A:317; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP32
4.025
MET36
3.830
VAL39
4.318
MET40
3.819
ILE43
3.807
VAL48
4.668
VAL52
4.194
THR56
4.668
LEU84
3.858
ILE94
4.194
VAL129
4.894
TYR132
3.939
PHE133
4.821
ILE214
4.340
MET215
4.581
VAL216
3.758
PHE217
3.216
|
|||||
| PDB ID: 6PS6 XFEL beta2 AR structure by ligand exchange from Timolol to Timolol. | ||||||
| Method | X-ray diffraction | Resolution | 2.70 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OLA or .OLA2 or .OLA3 or :3OLA;style chemicals stick;color identity;select .A:32 or .A:36 or .A:39 or .A:40 or .A:43 or .A:48 or .A:52 or .A:56 or .A:84 or .A:94 or .A:132 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:223 or .A:276 or .A:279 or .A:280 or .A:283 or .A:306 or .A:309 or .A:310 or .A:313 or .A:317; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP32
4.195
MET36
4.109
VAL39
4.795
MET40
3.758
ILE43
4.192
VAL48
4.379
VAL52
4.519
THR56
3.623
LEU84
3.964
ILE94
4.203
TYR132
3.996
ILE214
4.610
MET215
4.171
VAL216
3.702
PHE217
3.285
|
|||||
| 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 .OLA or .OLA2 or .OLA3 or :3OLA;style chemicals stick;color identity;select .A:48 or .A:52 or .A:56 or .A:84 or .A:132 or .A:214 or .A:217 or .A:218 or .A:221; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 6PS5 XFEL beta2 AR structure by ligand exchange from Timolol to Propranolol. | ||||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | Yes | [3] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OLA or .OLA2 or .OLA3 or :3OLA;style chemicals stick;color identity;select .A:36 or .A:40 or .A:43 or .A:48 or .A:52 or .A:56 or .A:84 or .A:94 or .A:306 or .A:309 or .A:310 or .A:313 or .A:314 or .A:317; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 6PS1 XFEL beta2 AR structure by ligand exchange from Alprenolol to Timolol. | ||||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | Yes | [3] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OLA or .OLA2 or .OLA3 or :3OLA;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
|
||||||
| PDB ID: 6PS0 XFEL beta2 AR structure by ligand exchange from Alprenolol to Carazolol. | ||||||
| Method | X-ray diffraction | Resolution | 3.40 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 .OLA or .OLA2 or .OLA3 or :3OLA;style chemicals stick;color identity;select .A:132 or .A:133 or .A:217 or .A:218 or .A:221; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural insights into binding specificity, efficacy and bias of a beta(2)AR partial agonist. Nat Chem Biol. 2018 Nov;14(11):1059-1066. | ||||
| REF 2 | 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 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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