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 | Cholesterol | Ligand Info | |||
| Canonical SMILES | CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C | ||||
| InChI | 1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 | ||||
| InChIKey | HVYWMOMLDIMFJA-DPAQBDIFSA-N | ||||
| PubChem Compound ID | 5997 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3PDS Irreversible Agonist-Beta2 Adrenoceptor Complex | ||||||
| Method | X-ray diffraction | Resolution | 3.50 Å | Mutation | Yes | [1] |
| PDB Sequence |
DEVWVVGMGI
38 VMSLIVLAIV48 FGNVLVITAI58 AKFERLQTVT68 NYFITSLACA78 DLVMGLAVVP 88 FGAACILMKM98 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: 5JQH Structure of beta2 adrenoceptor bound to carazolol and inactive-state stabilizing nanobody, Nb60 | ||||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | Yes | [2] |
| PDB Sequence |
NIFEMLRIDE
876 FNQDVDAAVR941 GILRNAKLKP951 VYDSLDAVRR961 AALINMVFQM971 GETGVAGFTN 981 SLRMLQQKRW991 DEAAVNLAKS1001 RWYNQTPNRA1011 KRVITTFRTG1021 TWDAYAADEV 1031 WVVGMGIVMS1041 LIVLAIVFGN1051 VLVITAIAKF1061 ERLQTVTNYF1071 ITSLACADLV 1081 MGLAVVPFGA1091 AHILTKTWTF1101 GNFWCEFWTS1111 IDVLCVTASI1121 ETLCVIAVDR 1131 YFAITSPFKY1141 QSLLTKNKAR1151 VIILMVWIVS1161 GLTSFLPIQM1171 HWYRATHQEA 1181 INCYAEETCC1191 DFFTNQAYAI1201 ASSIVSFYVP1211 LVIMVFVYSR1221 VFQEAKRQLD 1262 KFALKEHKAL1272 KTLGIIMGTF1282 TLCWLPFFIV1292 NIVHVIQDNL1302 IRKEVYILLN 1312 WIGYVNSGFN1322 PLIYCRSPDF1332 RIAFQELLCL1342 R
|
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|
|
||||||
| PDB ID: 3D4S Cholesterol bound form of human beta2 adrenergic receptor. | ||||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [3] |
| 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: 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 | [4] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CLR or .CLR2 or .CLR3 or :3CLR;style chemicals stick;color identity;select .A:55 or .A:59 or .A:70 or .A:73 or .A:74 or .A:77 or .A:80 or .A:81 or .A:84 or .A:85 or .A:108 or .A:112 or .A:115 or .A:151 or .A:154 or .A:155 or .A:158 or .A:166; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 3NY9 Crystal structure of the human beta2 adrenergic receptor in complex with a novel inverse agonist | ||||||
| Method | X-ray diffraction | Resolution | 2.84 Å | Mutation | Yes | [4] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CLR or .CLR2 or .CLR3 or :3CLR;style chemicals stick;color identity;select .A:55 or .A:59 or .A:70 or .A:73 or .A:74 or .A:77 or .A:80 or .A:81 or .A:84 or .A:85 or .A:112 or .A:115 or .A:151 or .A:154 or .A:155 or .A:158 or .A:166; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| 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 | [4] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CLR or .CLR2 or .CLR3 or :3CLR;style chemicals stick;color identity;select .A:55 or .A:59 or .A:70 or .A:73 or .A:74 or .A:77 or .A:80 or .A:81 or .A:84 or .A:85 or .A:112 or .A:115 or .A:151 or .A:154 or .A:155 or .A:158 or .A:166; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| 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 | [5] |
| 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 .CLR or .CLR2 or .CLR3 or :3CLR;style chemicals stick;color identity;select .A:44 or .A:45 or .A:48 or .A:49 or .A:52 or .A:53 or .A:55 or .A:56 or .A:59 or .A:70 or .A:73 or .A:74 or .A:77 or .A:80 or .A:81 or .A:84 or .A:85 or .A:108 or .A:112 or .A:115 or .A:151 or .A:154 or .A:155 or .A:158 or .A:166 or .A:339 or .A:340; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL44
4.424
LEU45
3.867
VAL48
4.038
PHE49
3.800
VAL52
3.893
LEU53
3.771
ILE55
3.563
THR56
4.682
ALA59
4.618
TYR70
3.605
THR73
3.752
SER74
4.254
CYS77
3.519
LEU80
3.833
|
|||||
| 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 | [6] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CLR or .CLR2 or .CLR3 or :3CLR;style chemicals stick;color identity;select .A:44 or .A:45 or .A:48 or .A:49 or .A:52 or .A:53 or .A:55 or .A:56 or .A:59 or .A:70 or .A:73 or .A:74 or .A:77 or .A:80 or .A:81 or .A:84 or .A:85 or .A:112 or .A:115 or .A:151 or .A:154 or .A:155 or .A:158 or .A:166 or .A:339 or .A:340; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL44
4.454
LEU45
4.389
VAL48
3.831
PHE49
3.531
VAL52
4.608
LEU53
4.014
ILE55
3.480
THR56
4.457
ALA59
4.065
TYR70
3.910
THR73
3.722
SER74
4.249
CYS77
3.697
|
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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 | [7] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CLR or .CLR2 or .CLR3 or :3CLR;style chemicals stick;color identity;select .A:55 or .A:59 or .A:70 or .A:73 or .A:74 or .A:77 or .A:80 or .A:81 or .A:84 or .A:85 or .A:108 or .A:112 or .A:115 or .A:151 or .A:154 or .A:155 or .A:158 or .A:166; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 6OBA The beta2 adrenergic receptor bound to a negative allosteric modulator | ||||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | Yes | [8] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CLR or .CLR2 or .CLR3 or :3CLR;style chemicals stick;color identity;select .A:55 or .A:59 or .A:70 or .A:73 or .A:74 or .A:77 or .A:80 or .A:81 or .A:84 or .A:85 or .A:105 or .A:112 or .A:115 or .A:151 or .A:154 or .A:155 or .A:158 or .A:166; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| PDB ID: 5D6L beta2AR-T4L - CIM | ||||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | Yes | [9] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CLR or .CLR2 or .CLR3 or :3CLR;style chemicals stick;color identity;select .A:44 or .A:45 or .A:48 or .A:49 or .A:52 or .A:53 or .A:55 or .A:56 or .A:59 or .A:70 or .A:73 or .A:74 or .A:77 or .A:80 or .A:81 or .A:84 or .A:85 or .A:108 or .A:112 or .A:115 or .A:151 or .A:154 or .A:155 or .A:158 or .A:166 or .A:339 or .A:340; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL44
4.423
LEU45
4.015
VAL48
3.872
PHE49
3.488
VAL52
3.837
LEU53
3.858
ILE55
3.604
THR56
4.702
ALA59
4.504
TYR70
3.753
THR73
3.801
SER74
4.222
CYS77
3.689
LEU80
3.809
|
|||||
| 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 | [6] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CLR or .CLR2 or .CLR3 or :3CLR;style chemicals stick;color identity;select .A:44 or .A:45 or .A:48 or .A:49 or .A:52 or .A:53 or .A:55 or .A:56 or .A:59 or .A:70 or .A:73 or .A:74 or .A:77 or .A:80 or .A:81 or .A:84 or .A:85 or .A:112 or .A:115 or .A:151 or .A:154 or .A:155 or .A:158 or .A:166 or .A:339 or .A:340; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL44
4.532
LEU45
4.323
VAL48
3.887
PHE49
3.582
VAL52
4.648
LEU53
4.174
ILE55
3.489
THR56
4.415
ALA59
4.128
TYR70
4.069
THR73
3.734
SER74
4.264
CYS77
3.678
|
|||||
| PDB ID: 6PS2 XFEL beta2 AR structure by ligand exchange from Timolol to Alprenolol. | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [10] |
| 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 .CLR or .CLR2 or .CLR3 or :3CLR;style chemicals stick;color identity;select .A:70 or .A:73 or .A:74 or .A:77 or .A:81 or .A:112 or .A:115 or .A:151 or .A:154 or .A:155 or .A:158; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6PS3 XFEL beta2 AR structure by ligand exchange from Timolol to Carvedilol. | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [10] |
| 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 .CLR or .CLR2 or .CLR3 or :3CLR;style chemicals stick;color identity;select .A:70 or .A:73 or .A:74 or .A:77 or .A:81 or .A:112 or .A:115 or .A:151 or .A:154 or .A:155 or .A:158; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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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 | [10] |
| 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 .CLR or .CLR2 or .CLR3 or :3CLR;style chemicals stick;color identity;select .A:70 or .A:73 or .A:74 or .A:77 or .A:81 or .A:112 or .A:115 or .A:151 or .A:154 or .A:155 or .A:158; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6PS6 XFEL beta2 AR structure by ligand exchange from Timolol to Timolol. | ||||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [10] |
| 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 .CLR or .CLR2 or .CLR3 or :3CLR;style chemicals stick;color identity;select .A:70 or .A:73 or .A:74 or .A:77 or .A:112 or .A:115 or .A:151 or .A:154 or .A:155 or .A:158 or .A:166; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6PRZ XFEL beta2 AR structure by ligand exchange from Alprenolol to Alprenolol. | ||||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [10] |
| 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 .CLR or .CLR2 or .CLR3 or :3CLR;style chemicals stick;color identity;select .A:70 or .A:73 or .A:74 or .A:77 or .A:81 or .A:112 or .A:115 or .A:151 or .A:154 or .A:155 or .A:158; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6PS5 XFEL beta2 AR structure by ligand exchange from Timolol to Propranolol. | ||||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | Yes | [10] |
| 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 .CLR or .CLR2 or .CLR3 or :3CLR;style chemicals stick;color identity;select .A:70 or .A:73 or .A:74 or .A:77 or .A:81 or .A:112 or .A:115 or .A:151 or .A:154 or .A:155 or .A:158; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6PS1 XFEL beta2 AR structure by ligand exchange from Alprenolol to Timolol. | ||||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | Yes | [10] |
| 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 .CLR or .CLR2 or .CLR3 or :3CLR;style chemicals stick;color identity;select .A:70 or .A:73 or .A:74 or .A:77 or .A:81 or .A:112 or .A:115 or .A:151 or .A:154 or .A:155 or .A:158; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6PS0 XFEL beta2 AR structure by ligand exchange from Alprenolol to Carazolol. | ||||||
| Method | X-ray diffraction | Resolution | 3.40 Å | Mutation | Yes | [10] |
| 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 .CLR or .CLR2 or .CLR3 or :3CLR;style chemicals stick;color identity;select .A:70 or .A:73 or .A:74 or .A:77 or .A:81 or .A:112 or .A:115 or .A:151 or .A:154 or .A:155 or .A:158; 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 | Structure and function of an irreversible agonist-beta(2) adrenoceptor complex. Nature. 2011 Jan 13;469(7329):236-40. | ||||
| REF 2 | Allosteric nanobodies reveal the dynamic range and diverse mechanisms of G-protein-coupled receptor activation. Nature. 2016 Jul 21;535(7612):448-52. | ||||
| REF 3 | 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 4 | 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 5 | High-resolution crystal structure of an engineered human beta2-adrenergic G protein-coupled receptor. Science. 2007 Nov 23;318(5854):1258-65. | ||||
| REF 6 | 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 7 | Mechanism of intracellular allosteric beta(2)AR antagonist revealed by X-ray crystal structure. Nature. 2017 Aug 24;548(7668):480-484. | ||||
| REF 8 | An allosteric modulator binds to a conformational hub in the beta(2) adrenergic receptor. Nat Chem Biol. 2020 Jul;16(7):749-755. | ||||
| REF 9 | The cubicon method for concentrating membrane proteins in the cubic mesophase. Nat Protoc. 2017 Sep;12(9):1745-1762. | ||||
| REF 10 | 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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