Structure of PDB 7wkg Chain A Binding Site BS01

Receptor Information
>7wkg 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]
MVDAFLGTWKLVDSKNFDDYMKSLGVGFATRQVASMTKPTTIIEKNGDIL
TLKTHSTFKNTEISFKLGVEFDETTADDRKVKSIVTLDGGKLVHLQKWDG
QETTLVRELIDGKLILTLTHGTAVCTRTYEKEA
Ligand information
Ligand ID08O
InChIInChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-
InChIKeyDPUOLQHDNGRHBS-KTKRTIGZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O
CACTVS 3.385CCCCCCCCC=CCCCCCCCCCCCC(O)=O
CACTVS 3.385CCCCCCCC\C=C/CCCCCCCCCCCC(O)=O
OpenEye OEToolkits 2.0.7CCCCCCCCC=CCCCCCCCCCCCC(=O)O
FormulaC22 H42 O2
Name(Z)-docos-13-enoic acid
ChEMBLCHEMBL1173380
DrugBank
ZINCZINC000008220981
PDB chain7wkg Chain A Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7wkg The 0.84 angstrom X-ray structure of the human heart fatty acid-binding protein complexed with erucic acid
Resolution0.84 Å
Binding residue
(original residue number in PDB)		M20 A33 T53 F57 K58 A75 L115 R126 Y128
Binding residue
(residue number reindexed from 1)		M21 A34 T54 F58 K59 A76 L116 R127 Y129
Annotation score1
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:7wkg, PDBe:7wkg, PDBj:7wkg
PDBsum7wkg
PubMed
UniProtP05413|FABPH_HUMAN Fatty acid-binding protein, heart (Gene Name=FABP3)

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