Structure of PDB 5xr8 Chain A Binding Site BS03

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 IDCLR
InChIInChI=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
InChIKeyHVYWMOMLDIMFJA-DPAQBDIFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
CACTVS 3.341CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
ACDLabs 10.04OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C
OpenEye OEToolkits 1.5.0CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
CACTVS 3.341CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
FormulaC27 H46 O
NameCHOLESTEROL
ChEMBLCHEMBL112570
DrugBankDB04540
ZINCZINC000003875383
PDB chain5xr8 Chain A Residue 1203 [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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PDB5xr8 Crystal structures of agonist-bound human cannabinoid receptor CB1.
Resolution2.95 Å
Binding residue
(original residue number in PDB)		H154 S158 W241 I245
Binding residue
(residue number reindexed from 1)		H53 S57 W140 I144
Annotation score4
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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