Structure of PDB 2rct Chain A Binding Site BS01

Receptor Information
>2rct Chain A (length=141) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRGSTRDQNGTWEMESNENFEGYMKALDIDFATRKIAVRLTQTKVIDQDG
DNFKTKTTSTFRNYDVDFTVGVEFDEYTKSLDNRHVKALVTWEGDVLVCV
QKGEKENRGWKQWIEGDKLYLELTCGDQVCRQVFKKKLVPR
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 chain2rct Chain A Residue 140 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2rct Crystal structure of human cellular retinol-binding protein II to 1.2 A resolution.
Resolution1.2 Å
Binding residue
(original residue number in PDB)		F16 M20 Q38 T51 V62 L77 W106 L117
Binding residue
(residue number reindexed from 1)		F20 M24 Q42 T55 V66 L81 W110 L121
Annotation score4
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:2rct, PDBe:2rct, PDBj:2rct
PDBsum2rct
PubMed18076076
UniProtP50120|RET2_HUMAN Retinol-binding protein 2 (Gene Name=RBP2)

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