Structure of PDB 1fe3 Chain A Binding Site BS01

Receptor Information
>1fe3 Chain A (length=131) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VEAFCATWKLTNSQNFDEYMKALGVGFATRQVGNVTKPTVIISQEGDKVV
IRTLSTFKNTEISFQLGEEFDETTADDRNCKSVVSLDGDKLVHIQKWDGK
ETNFVREIKDGKMVMTLTFGDVVAVRHYEKA
Ligand information
Ligand IDOLA
InChIInChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-
InChIKeyZQPPMHVWECSIRJ-KTKRTIGZSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CCCCCCC\C=C/CCCCCCCC
CACTVS 3.341CCCCCCCCC=CCCCCCCCC(O)=O
CACTVS 3.341CCCCCCCC\C=C/CCCCCCCC(O)=O
OpenEye OEToolkits 1.5.0CCCCCCCCC=CCCCCCCCC(=O)O
OpenEye OEToolkits 1.5.0CCCCCCCC\C=C/CCCCCCCC(=O)O
FormulaC18 H34 O2
NameOLEIC ACID
ChEMBLCHEMBL8659
DrugBank
ZINCZINC000006845860
PDB chain1fe3 Chain A Residue 133 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1fe3 Crystal structure and thermodynamic analysis of human brain fatty acid-binding protein.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		G33 K58 D76 Y128
Binding residue
(residue number reindexed from 1)		G33 K58 D76 Y128
Annotation score3
Binding affinityPDBbind-CN: -logKd/Ki=7.33,Kd=46.7nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005504 fatty acid binding
GO:0005515 protein binding
GO:0008289 lipid binding
Biological Process
GO:0007399 nervous system development
GO:0008285 negative regulation of cell population proliferation
GO:0015908 fatty acid transport
GO:0050673 epithelial cell proliferation
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:1fe3, PDBe:1fe3, PDBj:1fe3
PDBsum1fe3
PubMed10854433
UniProtO15540|FABP7_HUMAN Fatty acid-binding protein, brain (Gene Name=FABP7)

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