Structure of PDB 9erx Chain R Binding Site BS01

Receptor Information
>9erx Chain R (length=294) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENFMDIECFMVLNPSQQLAIAVLSLTLGTFTVLENLLVLCVILHSRSLRC
RPSYHFIGSLAVADLLGSVIFVYSFIDFHVFHRKDSRNVFLFKLGGVTAS
FTASVGSLFLTAIDRYISIHRPLAYKRIVTRPKAVVAFCLMWTIAIVIAV
LPLLGWNCEKLQSVCSDIFPHIDETYLMFWIGVTSVLLLFIVYAYMYILW
KAHSHAVRMIQRGTQKARMDIRLAKTLVLILVVLIICWGPLLAIMVYDVF
GKMNKLIKTVFAFCSMLCLLNSTVNPIIYALRSKDLRHAFRSMF
Ligand information
Ligand IDA1H66
InChIInChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20-/m1/s1
InChIKeySSQJFGMEZBFMNV-WOJBJXKFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(=CC[C@H]3C(C)(C)Oc2c1)CO
OpenEye OEToolkits 2.0.7CCCCCCC(C)(C)c1cc(c2c(c1)OC(C3C2CC(=CC3)CO)(C)C)O
OpenEye OEToolkits 2.0.7CCCCCCC(C)(C)c1cc(c2c(c1)OC([C@H]3[C@H]2CC(=CC3)CO)(C)C)O
CACTVS 3.385CCCCCCC(C)(C)c1cc(O)c2[CH]3CC(=CC[CH]3C(C)(C)Oc2c1)CO
FormulaC25 H38 O3
Name(6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;
D9-THC analog;
HU-210
ChEMBL
DrugBank
ZINC
PDB chain9erx Chain R Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB9erx Structural basis of Delta 9 -THC analog activity at the Cannabinoid 1 receptor.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		F108 F170 F174 F177 H178 L193 V196 I267 F268 W279 F379 S383
Binding residue
(residue number reindexed from 1)		F9 F71 F75 F78 H79 L94 V97 I168 F169 W180 F261 S265
Annotation score1
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0004949 cannabinoid receptor activity
GO:0005515 protein binding
GO:0042802 identical protein binding
Biological Process
GO:0002866 positive regulation of acute inflammatory response to antigenic stimulus
GO:0007186 G protein-coupled receptor signaling pathway
GO:0007187 G protein-coupled receptor signaling pathway, coupled to cyclic nucleotide second messenger
GO:0007188 adenylate cyclase-modulating G protein-coupled receptor signaling pathway
GO:0007189 adenylate cyclase-activating G protein-coupled receptor signaling pathway
GO:0007283 spermatogenesis
GO:0007413 axonal fasciculation
GO:0007584 response to nutrient
GO:0007611 learning or memory
GO:0007613 memory
GO:0010976 positive regulation of neuron projection development
GO:0014063 negative regulation of serotonin secretion
GO:0019216 regulation of lipid metabolic process
GO:0019222 regulation of metabolic process
GO:0031622 positive regulation of fever generation
GO:0031999 negative regulation of fatty acid beta-oxidation
GO:0032228 regulation of synaptic transmission, GABAergic
GO:0032496 response to lipopolysaccharide
GO:0033004 negative regulation of mast cell activation
GO:0033602 negative regulation of dopamine secretion
GO:0035094 response to nicotine
GO:0038171 cannabinoid signaling pathway
GO:0042220 response to cocaine
GO:0042593 glucose homeostasis
GO:0043065 positive regulation of apoptotic process
GO:0043271 negative regulation of monoatomic ion transport
GO:0045471 response to ethanol
GO:0045759 negative regulation of action potential
GO:0045776 negative regulation of blood pressure
GO:0045777 positive regulation of blood pressure
GO:0050796 regulation of insulin secretion
GO:0051966 regulation of synaptic transmission, glutamatergic
GO:0060135 maternal process involved in female pregnancy
GO:0060259 regulation of feeding behavior
GO:0060405 regulation of penile erection
GO:0098921 retrograde trans-synaptic signaling by endocannabinoid
GO:0099509 regulation of presynaptic cytosolic calcium ion concentration
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005741 mitochondrial outer membrane
GO:0005886 plasma membrane
GO:0015629 actin cytoskeleton
GO:0030424 axon
GO:0030426 growth cone
GO:0042734 presynaptic membrane
GO:0042995 cell projection
GO:0045121 membrane raft
GO:0045202 synapse
GO:0098793 presynapse
GO:0098978 glutamatergic synapse
GO:0098982 GABA-ergic synapse

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:9erx, PDBe:9erx, PDBj:9erx
PDBsum9erx
PubMed38826401
UniProtP21554|CNR1_HUMAN Cannabinoid receptor 1 (Gene Name=CNR1)

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