Structure of PDB 1hmr Chain A Binding Site BS01

Receptor Information
>1hmr 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 IDELA
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-MDZDMXLPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCCCCC=CCCCCCCCC(O)=O
ACDLabs 10.04O=C(O)CCCCCCC/C=C/CCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCC\C=C\CCCCCCCC(=O)O
CACTVS 3.341CCCCCCCC/C=C/CCCCCCCC(O)=O
OpenEye OEToolkits 1.5.0CCCCCCCCC=CCCCCCCCC(=O)O
FormulaC18 H34 O2
Name9-OCTADECENOIC ACID
ChEMBLCHEMBL460657
DrugBankDB04224
ZINCZINC000008217338
PDB chain1hmr 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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PDB1hmr Structural studies on human muscle fatty acid binding protein at 1.4 A resolution: binding interactions with three C18 fatty acids.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		K58 D76 L115 R126 Y128
Binding residue
(residue number reindexed from 1)		K58 D76 L115 R126 Y128
Annotation score1
Binding affinityMOAD: Kd=0.28uM
PDBbind-CN: -logKd/Ki=6.55,Kd=0.28uM
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:1hmr, PDBe:1hmr, PDBj:1hmr
PDBsum1hmr
PubMed7922029
UniProtP05413|FABPH_HUMAN Fatty acid-binding protein, heart (Gene Name=FABP3)

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