Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T37693 Target Info
Target Name Cannabinoid receptor 2 (CB2)
Synonyms hCB2; Cannabinoid CB2 receptor; CX5; CB2B; CB2A; CB-2
Target Type Successful Target
Gene Name CNR2
Biochemical Class GPCR rhodopsin
UniProt ID
CNR2_HUMAN
Ligand General Information  Top
Ligand Name 7-[(6aR,9R,10aR)-1-Hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-3-yl]-7-methyloctanenitrile Ligand Info
Canonical SMILES CC1(C2CCC(CC2C3=C(C=C(C=C3O1)C(C)(C)CCCCCC#N)O)CO)C
InChI 1S/C25H37NO3/c1-24(2,11-7-5-6-8-12-26)18-14-21(28)23-19-13-17(16-27)9-10-20(19)25(3,4)29-22(23)15-18/h14-15,17,19-20,27-28H,5-11,13,16H2,1-4H3/t17-,19-,20-/m1/s1
InChIKey FTYAKKNPQHUECV-MISYRCLQSA-N
PubChem Compound ID 145915889
Drug Binding Sites of Target  Top
PDB ID: 6KPF      Cryo-EM structure of a class A GPCR with G protein complex
Method Electron microscopy Resolution 2.90 Å Mutation No [1]
PDB Sequence
PMKDYMILSG
30
PQKTAVAVLC
40
TLLGLLSALE
50
NVAVLYLILS
60
SHQLRRKPSY
70

LFIGSLAGAD
80
FLASVVFACS
90
FVNFHVFHGV
100
DSKAVFLLKI
110
GSVTMTFTAS
120

VGSLLLTAID
130
RYLCLRYPPS
140
YKALLTRGRA
150
LVTLGIMWVL
160
SALVSYLPLM
170

GWTCCPRPCS
180
ELFPLIPNDY
190
LLSWLLFIAF
200
LFSGIIYTYG
210
HVLWKAHQHV
220

ASLSGHQMRL
239
DVRLAKTLGL
249
VLAVLLICWF
259
PVLALMAHSL
269
ATTLSDQVKK
279

AFAFCSMLCL
289
INSMVNPVIY
299
ALRSGEIRSS
309
AHHCLAHWKK
319
Residue
Distance (Å)
TYR25
3.640
PHE87
3.506
SER90
3.309
PHE91
3.644
PHE94
3.187
HIS95
3.918
PHE106
4.146
LYS109
4.257
ILE110
3.933
VAL113
3.410
THR114
3.343
PHE117
3.559
LEU182
4.199
Residue
Distance (Å)
PHE183
3.212
PRO184
3.495
ILE186
3.446
TYR190
4.128
LEU191
3.752
TRP194
3.569
TRP258
3.867
VAL261
3.728
MET265
4.563
PHE281
3.494
SER285
3.072
CYS288
3.687
PDB ID: 6KPC      Crystal structure of an agonist bound GPCR
Method X-ray diffraction Resolution 3.20 Å Mutation Yes [1]
PDB Sequence
APPMKDYMIL
28
SGPQKTAVAV
38
LCTLLGLLSA
48
LENVAVLYLI
58
LSSHQLRRKP
68

SYLFIGSLAL
78
ADFLASVVFA
88
CSFVNFHVFH
98
GVDSKAVFLL
108
KIGSVTMTFT
118

ASVGSLLLAA
128
IDRYLCLRYP
138
PSYKALLTRG
148
RALVLLGIMW
158
VLSALVSYLP
168

LMGWTCCPRP
178
CSELFPLIPN
188
DYLLSWLLFI
198
AFLFSGIIYT
208
YAHVLWKAHQ
218

HVASNIFEML
1006
RIDEGLRLKI
1016
YKDTEGYYTI
1026
GIGHLLTKSP
1036
SLNAAKSELD
1046

KAIGRNTNGV
1056
ITKDEAEKLF
1066
NQDVDAAVRG
1076
ILRNAKLKPV
1086
YDSLDAVRRA
1096

ALINMVFQMG
1106
ETGVAGFTNS
1116
LRMLQQKRWD
1126
EAAVNLAKSR
1136
WYNQTPNRAK
1146

RVITTFRTGT
1156
WDAYARMRLD
240
VELAKTLGLV
250
LAVLLICWFP
260
VLALMAHSLA
270

TTLSDQVKKA
280
FAFCSMLCLI
290
NSMVNPVIYA
300
LRSEEIRSSA
310
HHCLA
Residue
Distance (Å)
TYR25
3.756
PHE87
3.581
SER90
3.253
PHE91
3.406
PHE94
3.537
HIS95
3.539
PHE106
4.238
LYS109
4.600
ILE110
4.122
VAL113
3.653
THR114
3.399
PHE117
3.666
Residue
Distance (Å)
LEU182
2.732
PHE183
3.473
PRO184
3.894
TYR190
3.245
LEU191
3.488
TRP194
3.730
TRP258
4.693
VAL261
3.675
MET265
3.631
PHE281
3.223
SER285
2.981
CYS288
4.071
References  Top
REF 1 Activation and Signaling Mechanism Revealed by Cannabinoid Receptor-G(i) Complex Structures. Cell. 2020 Feb 20;180(4):655-665.e18.

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