Structure of PDB 6e6m Chain A Binding Site BS01

Receptor Information
>6e6m Chain A (length=136) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVDFTGYWKMLVNENFEEYLRALDVNVALRKIANLLKPDKEIVQDGDHMI
IRTLSTFRNYIMDFQVGKEFEEDLTGIDDRKCMTTVSWDGDKLQCVQKGE
KEGRGWTQWIEGDELHLEMRVEGVVCKQVFKKVQHH
Ligand information
Ligand ID8CB
InChIInChI=1S/C17H22O2/c1-10(2)13-6-5-11(3)7-14(13)17-15(18)8-12(4)9-16(17)19/h7-9,13-14,18-19H,1,5-6H2,2-4H3/t13-,14+/m0/s1
InChIKeyGKVOVXWEBSQJPA-UONOGXRCSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Oc2c(C1C(CCC(=C1)C)/C(C)=C)c(O)cc(c2)C
OpenEye OEToolkits 2.0.6Cc1cc(c(c(c1)O)C2C=C(CCC2C(=C)C)C)O
CACTVS 3.385CC(=C)[CH]1CCC(=C[CH]1c2c(O)cc(C)cc2O)C
CACTVS 3.385CC(=C)[C@@H]1CCC(=C[C@H]1c2c(O)cc(C)cc2O)C
OpenEye OEToolkits 2.0.6Cc1cc(c(c(c1)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O
FormulaC17 H22 O2
Name(1'R,2'R)-4,5'-dimethyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,6-diol;
cannabidiorcin;
CBDO
ChEMBL
DrugBank
ZINCZINC000013382979
PDB chain6e6m Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6e6m Abnormal Cannabidiol Modulates Vitamin A Metabolism by Acting as a Competitive Inhibitor of CRBP1.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		F16 A33 P38 T53 S55 Y60 I77 Q128
Binding residue
(residue number reindexed from 1)		F16 A33 P38 T53 S55 Y60 I77 Q128
Annotation score1
Binding affinityMOAD: Ki=1662nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005501 retinoid binding
GO:0005504 fatty acid binding
GO:0005515 protein binding
GO:0008289 lipid binding
GO:0016918 retinal binding
GO:0019841 retinol binding
GO:1904768 all-trans-retinol binding
Biological Process
GO:0002138 retinoic acid biosynthetic process
GO:0006776 vitamin A metabolic process
GO:0015908 fatty acid transport
GO:0055088 lipid homeostasis
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005811 lipid droplet
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6e6m, PDBe:6e6m, PDBj:6e6m
PDBsum6e6m
PubMed30721022
UniProtP09455|RET1_HUMAN Retinol-binding protein 1 (Gene Name=RBP1)

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