Structure of PDB 5xr8 Chain A Binding Site BS02

Receptor Information
>5xr8 Chain A (length=431) Species: 882,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FMDIECFMVLNPSQQLAIAVLSLTLGTFTVLENLLVLCVILHSRSLRCRP
SYHFIGSLAVADLLGSVIFVYSFIDFHVFHRKDSRNVFLFKLGGVTASFT
ASVGSLFLAAIDRYISIHRPLAYKRIVTRPKAVVAFCLMWTIAIVIAVLP
LLGWNCEKLQSVCSDIFPHIDKTYLMFWIGVVSVLLLFIVYAYMYILWKA
HSHAVAKALIVYGSTTGNTEYTAETIARELADAGYEVDSRDAASVEAGGL
FEGFDLVLLGCSTWGDDSIELQDDFIPLFDSLEETGAQGRKVACFGCGDS
SWEYFCGAVDAIEEKLKNLGAEIVQDGLRIDGDPRAARDDIVGWAHDVRG
AIRMDIELAKTLVLILVVLIICWGPLLAIMVYDVFGKMNKLIKTVFAFCS
MLCLLNSTVNPIIYALRSKDLRHAFRSMFPS
Ligand information
Ligand ID8D0
InChIInChI=1S/C26H39NO3S/c1-25(2,11-7-5-6-8-12-27-17-31)19-14-22(29)24-20-13-18(16-28)9-10-21(20)26(3,4)30-23(24)15-19/h14-15,18,20-21,28-29H,5-13,16H2,1-4H3/t18-,20-,21-/m1/s1
InChIKeyJCIYJYHFBBXSBF-HMXCVIKNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(C2CCC(CC2c3c(cc(cc3O1)C(C)(C)CCCCCCN=C=S)O)CO)C
OpenEye OEToolkits 2.0.7CC1([C@@H]2CC[C@H](C[C@H]2c3c(cc(cc3O1)C(C)(C)CCCCCCN=C=S)O)CO)C
CACTVS 3.385CC(C)(CCCCCCN=C=S)c1cc(O)c2[CH]3C[CH](CO)CC[CH]3C(C)(C)Oc2c1
CACTVS 3.385CC(C)(CCCCCCN=C=S)c1cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3C(C)(C)Oc2c1
FormulaC26 H39 N O3 S
Name(6~{a}~{R},9~{R},10~{a}~{R})-9-(hydroxymethyl)-3-(8-isothiocyanato-2-methyl-octan-2-yl)-6,6-dimethyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromen-1-ol
ChEMBLCHEMBL5085420
DrugBank
ZINC
PDB chain5xr8 Chain A Residue 1202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5xr8 Crystal structures of agonist-bound human cannabinoid receptor CB1.
Resolution2.95 Å
Binding residue
(original residue number in PDB)		F174 F177 F189 L193 T197 I267 F268 I271 W279 F501 S505
Binding residue
(residue number reindexed from 1)		F73 F76 F88 L92 T96 I166 F167 I170 W178 F396 S400
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0004949 cannabinoid receptor activity
GO:0009055 electron transfer activity
GO:0010181 FMN binding
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5xr8, PDBe:5xr8, PDBj:5xr8
PDBsum5xr8
PubMed28678776
UniProtP00323|FLAV_NITV2 Flavodoxin (Gene Name=DVU_2680);
P21554|CNR1_HUMAN Cannabinoid receptor 1 (Gene Name=CNR1)

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