Structure of PDB 8gur Chain R Binding Site BS01

Receptor Information
>8gur Chain R (length=282) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKDYMILSGPQKTAVAVLCTLLGLLSALENVAVLYLILSSHQLRRKPSYL
FIGSLAGADFLASVVFACSFVNFHVFHGVDSKAVFLLKIGSVTMTFTASV
GSLLLTAIDRYLCLRYPPSYKALLTRGRALVTLGIMWVLSALVSYLPLMG
WTCCPRPCSELFPLIPNDYLLSWLLFIAFLFSGIIYTYGHVLWKAHQHVA
SLSGHQMRLDVRLAKTLGLVLAVLLICWFPVLALMAHSLATTLSDQVKKA
FAFCSMLCLINSMVNPVIYALRSGEIRSSAHH
Ligand information
Ligand ID9GF
InChIInChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1
InChIKeyYNZFFALZMRAPHQ-SYYKKAFVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1
OpenEye OEToolkits 2.0.6CCCCCCC(C)(C)c1ccc(c(c1)O)[C@@H]2C[C@@H](CC[C@H]2CCCO)O
CACTVS 3.385CCCCCCC(C)(C)c1ccc([CH]2C[CH](O)CC[CH]2CCCO)c(O)c1
OpenEye OEToolkits 2.0.6CCCCCCC(C)(C)c1ccc(c(c1)O)C2CC(CCC2CCCO)O
ACDLabs 12.01CCCCCCC(C)(C)c2ccc(C1C(CCC(C1)O)CCCO)c(c2)O
FormulaC24 H40 O3
Name2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol
ChEMBLCHEMBL559612
DrugBank
ZINCZINC000002568244
PDB chain8gur Chain R Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8gur Structural basis of selective cannabinoid CB 2 receptor activation.
Resolution2.84 Å
Binding residue
(original residue number in PDB)		F87 F94 I110 V113 T114 F117 L182 F183 P184 F281 S285
Binding residue
(residue number reindexed from 1)		F66 F73 I89 V92 T93 F96 L161 F162 P163 F251 S255
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0004949 cannabinoid receptor activity
GO:0005515 protein binding
Biological Process
GO:0001975 response to amphetamine
GO:0006954 inflammatory response
GO:0006955 immune response
GO:0007186 G protein-coupled receptor signaling pathway
GO:0007187 G protein-coupled receptor signaling pathway, coupled to cyclic nucleotide second messenger
GO:0007189 adenylate cyclase-activating G protein-coupled receptor signaling pathway
GO:0019222 regulation of metabolic process
GO:0030595 leukocyte chemotaxis
GO:0032229 negative regulation of synaptic transmission, GABAergic
GO:0032496 response to lipopolysaccharide
GO:0033004 negative regulation of mast cell activation
GO:0038171 cannabinoid signaling pathway
GO:0045759 negative regulation of action potential
GO:0099553 trans-synaptic signaling by endocannabinoid, modulating synaptic transmission
Cellular Component
GO:0005737 cytoplasm
GO:0005783 endoplasmic reticulum
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0030425 dendrite
GO:0031234 extrinsic component of cytoplasmic side of plasma membrane
GO:0042995 cell projection
GO:0043025 neuronal cell body
GO:0043204 perikaryon
GO:0045211 postsynaptic membrane

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8gur, PDBe:8gur, PDBj:8gur
PDBsum8gur
PubMed36922494
UniProtP34972|CNR2_HUMAN Cannabinoid receptor 2 (Gene Name=CNR2)

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