Structure of PDB 6e5l Chain A Binding Site BS01

Receptor Information
>6e5l Chain A (length=140) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVDFTGYWKMLVNENFEEYLRALDVNVALRKIANLLKPDKEIVQDGDHMI
IRTLSTFRNYIMDFQVGKEFEEDLTGIDDRKCMTTVSWDGDKLQCVQKGE
KEGRGWTQWIEGDELHLEMRVEGVVCKQVFKKVQHHHHHH
Ligand information
Ligand IDHVD
InChIInChI=1S/C21H30O2/c1-5-6-7-8-16-12-17(22)13-20(23)21(16)19-11-15(4)9-10-18(19)14(2)3/h11-13,18-19,22-23H,2,5-10H2,1,3-4H3/t18-,19+/m0/s1
InChIKeyYWEZXUNAYVCODW-RBUKOAKNSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCc1cc(O)cc(O)c1[CH]2C=C(C)CC[CH]2C(C)=C
CACTVS 3.385CCCCCc1cc(O)cc(O)c1[C@@H]2C=C(C)CC[C@H]2C(C)=C
OpenEye OEToolkits 2.0.6CCCCCc1cc(cc(c1C2C=C(CCC2C(=C)C)C)O)O
ACDLabs 12.01C=1(CCC(C(C=1)c2c(CCCCC)cc(cc2O)O)\C(=C)C)C
OpenEye OEToolkits 2.0.6CCCCCc1cc(cc(c1[C@@H]2C=C(CC[C@H]2C(=C)C)C)O)O
FormulaC21 H30 O2
Name(1'R,2'R)-5'-methyl-6-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,4-diol
ChEMBLCHEMBL499876
DrugBank
ZINCZINC000002383092
PDB chain6e5l Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6e5l Abnormal Cannabidiol Modulates Vitamin A Metabolism by Acting as a Competitive Inhibitor of CRBP1.
Resolution1.17 Å
Binding residue
(original residue number in PDB)		F16 A33 L36 P38 F57 R58 I77
Binding residue
(residue number reindexed from 1)		F16 A33 L36 P38 F57 R58 I77
Annotation score1
Binding affinityMOAD: Ki=76.3nM
PDBbind-CN: -logKd/Ki=7.18,Ki=66.7nM
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:6e5l, PDBe:6e5l, PDBj:6e5l
PDBsum6e5l
PubMed30721022
UniProtP09455|RET1_HUMAN Retinol-binding protein 1 (Gene Name=RBP1)

[Back to BioLiP]