Structure of PDB 6e5w Chain C Binding Site BS01

Receptor Information

>6e5w Chain C (length=133) Species: 9606 (Homo sapiens)

PNLTGYYRFVSQKNMEDYLQALNISLAVRKIALLLKPDKEIEHQGNHMTV
RTLSTFRNYTVQFDVGVEFEEDLRSVDGRKCQTIVTWEEEHLVCVQKGEV
PNRGWRHWLEGEMLYLELTARDAVCEQVFRKVR

Ligand information

• Ligand ID: HVD
• InChI: InChI=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
• InChIKey: YWEZXUNAYVCODW-RBUKOAKNSA-N
• SMILES:
  CACTVS 3.385: CCCCCc1cc(O)cc(O)c1[CH]2C=C(C)CC[CH]2C(C)=C
  CACTVS 3.385: CCCCCc1cc(O)cc(O)c1[C@@H]2C=C(C)CC[C@H]2C(C)=C
  OpenEye OEToolkits 2.0.6: CCCCCc1cc(cc(c1C2C=C(CCC2C(=C)C)C)O)O
  ACDLabs 12.01: C=1(CCC(C(C=1)c2c(CCCCC)cc(cc2O)O)\C(=C)C)C
  OpenEye OEToolkits 2.0.6: CCCCCc1cc(cc(c1[C@@H]2C=C(CC[C@H]2C(=C)C)C)O)O
• Formula: C21 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
• ChEMBL: CHEMBL499876
• ZINC: ZINC000002383092
• PDB chain: 6e5w Chain C Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6e5w Abnormal Cannabidiol Modulates Vitamin A Metabolism by Acting as a Competitive Inhibitor of CRBP1.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): M16 P38 S55 R58 Y60
• Binding residue (residue number reindexed from 1): M15 P37 S54 R57 Y59
• Annotation score: 1

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

Biological Process

• GO:0015908 fatty acid transport

Cellular Component

• GO:0005634 nucleus
• GO:0005737 cytoplasm
• GO:0005829 cytosol
• GO:0070062 extracellular exosome

External links

• PDB: RCSB:6e5w, PDBe:6e5w, PDBj:6e5w
• PDBsum: 6e5w
• PubMed: 30721022
• UniProt: P82980|RET5_HUMAN Retinol-binding protein 5 (Gene Name=RBP5)