Structure of PDB 4qzu Chain A Binding Site BS01

Receptor Information
>4qzu Chain A (length=133) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRDQNGTWEMESNENFEGYMKALDIDFATRKIAVRLTQTKVIDQDGDNFK
TKTTSTFRNYDVDFTVGVEFDEYTKSLDNRHVKALVTWEGDVLVCVQKGE
KENRGWKQWIEGDKLYLELTCGDQVCRQVFKKK
Ligand information
Ligand IDRTL
InChIInChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
InChIKeyFPIPGXGPPPQFEQ-OVSJKPMPSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=CCO)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
ACDLabs 12.01C1(CCCC(=C1\C=C\C(=C\C=C\C(=C\CO)C)C)C)(C)C
OpenEye OEToolkits 2.0.7CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C
OpenEye OEToolkits 2.0.7CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C
CACTVS 3.385CC(=C\CO)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
FormulaC20 H30 O
NameRETINOL
ChEMBLCHEMBL986
DrugBankDB00162
ZINCZINC000003831417
PDB chain4qzu 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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PDB4qzu Structures of holo wild-type human cellular retinol-binding protein II (hCRBPII) bound to retinol and retinal.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		F16 Q38 K40 T51 R58 L77 W106 Q108
Binding residue
(residue number reindexed from 1)		F16 Q38 K40 T51 R58 L77 W106 Q108
Annotation score4
Binding affinityMOAD: Kd=2nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005501 retinoid binding
GO:0005504 fatty acid binding
GO:0008289 lipid binding
GO:0016918 retinal binding
GO:0019841 retinol binding
Biological Process
GO:0006776 vitamin A metabolic process
GO:0008544 epidermis development
GO:0015908 fatty acid transport
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4qzu, PDBe:4qzu, PDBj:4qzu
PDBsum4qzu
PubMed25478840
UniProtP50120|RET2_HUMAN Retinol-binding protein 2 (Gene Name=RBP2)

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