Structure of PDB 5ce4 Chain A Binding Site BS01

Receptor Information
>5ce4 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]
VDAFLGTWKLVDSKNFDDYMKSLGVGFATRQVASMTKPTTIIEKNGDILT
LKTHSTFKNTEISFKLGVEFDETTADDRKVKSIVTLDGGKLVHLQKWDGQ
ETTLVRELIDGKLILTLTHGTAVCTRTYEKE
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 chain5ce4 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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PDB5ce4 High-resolution neutron and X-ray diffraction room-temperature studies of an H-FABP-oleic acid complex: study of the internal water cluster and ligand binding by a transferred multipolar electron-density distribution.
Resolution0.98 Å
Binding residue
(original residue number in PDB)		F16 V25 A33 P38 T53 F57 K58 A75 D76 L115 R126 Y128
Binding residue
(residue number reindexed from 1)		F16 V25 A33 P38 T53 F57 K58 A75 D76 L115 R126 Y128
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008092 cytoskeletal protein binding
GO:0008289 lipid binding
GO:0036041 long-chain fatty acid binding
GO:0070538 oleic acid binding
Biological Process
GO:0008285 negative regulation of cell population proliferation
GO:0015909 long-chain fatty acid transport
GO:0032365 intracellular lipid transport
GO:0042632 cholesterol homeostasis
GO:0046320 regulation of fatty acid oxidation
GO:0050873 brown fat cell differentiation
GO:0055091 phospholipid homeostasis
GO:0071073 positive regulation of phospholipid biosynthetic process
GO:0140214 positive regulation of long-chain fatty acid import into cell
GO:2001245 regulation of phosphatidylcholine biosynthetic process
Cellular Component
GO:0005615 extracellular space
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5ce4, PDBe:5ce4, PDBj:5ce4
PDBsum5ce4
PubMed27006775
UniProtP05413|FABPH_HUMAN Fatty acid-binding protein, heart (Gene Name=FABP3)

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