Structure of PDB 4eej Chain A Binding Site BS01

Receptor Information
>4eej 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]
TRDRNGTWEMESNENFEGWMKALDIDFALRKIAVRLTQTLVIDQDGDNFK
VKCTSTFWNYDVDFTVGVEFDEYTKSLDNRHVKALVTWEGDVLVCVQKGE
KENRGWKKWIEGDKLYLELTCGDQVCRQVFKKK
Ligand information
Ligand IDRET
InChIInChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
InChIKeyNCYCYZXNIZJOKI-OVSJKPMPSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(=C\C=O)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
ACDLabs 12.01O=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)C)C
OpenEye OEToolkits 1.7.0CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C
OpenEye OEToolkits 1.7.0CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C
CACTVS 3.370CC(=CC=O)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
FormulaC20 H28 O
NameRETINAL
ChEMBLCHEMBL81379
DrugBank
ZINCZINC000004228262
PDB chain4eej 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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PDB4eej Tuning the electronic absorption of protein-embedded all-trans-retinal.
Resolution1.501 Å
Binding residue
(original residue number in PDB)		F16 W19 A33 Q38 W58 L77 W106 K108 L117
Binding residue
(residue number reindexed from 1)		F16 W19 A33 Q38 W58 L77 W106 K108 L117
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=7.15,Kd=70nM
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:4eej, PDBe:4eej, PDBj:4eej
PDBsum4eej
PubMed23224553
UniProtP50120|RET2_HUMAN Retinol-binding protein 2 (Gene Name=RBP2)

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