Structure of PDB 5lje Chain A Binding Site BS01

Receptor Information
>5lje Chain A (length=134) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVDFTGYWKMLVNENFEEYLRALDVNVALRKIANLLKPDLEIVQDGDHMI
IRTLSTFRNYIMDFQVGKEFEEDLTGIDDRKCMTTVSWDGDKLQCVQKGE
KEGRGWTLWIEGDELHLEMRVEGVVCKQVFKKVQ
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 chain5lje 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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PDB5lje Structural and molecular determinants affecting the interaction of retinol with human CRBP1.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		L20 I51 T53 F57 I77 W106 M119
Binding residue
(residue number reindexed from 1)		L20 I51 T53 F57 I77 W106 M119
Annotation score4
Binding affinityMOAD: Kd=250nM
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: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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5lje, PDBe:5lje, PDBj:5lje
PDBsum5lje
PubMed28057518
UniProtP09455|RET1_HUMAN Retinol-binding protein 1 (Gene Name=RBP1)

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