Structure of PDB 3p6g Chain A Binding Site BS01

Receptor Information
>3p6g Chain A (length=139) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QQMGRGSMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMII
SVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLV
HVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA
Ligand information
Ligand IDIZP
InChIInChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m1/s1
InChIKeyHEFNNWSXXWATRW-SNVBAGLBSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)C(c1ccc(cc1)CC(C)C)C
OpenEye OEToolkits 1.7.2C[C@H](c1ccc(cc1)CC(C)C)C(=O)O
CACTVS 3.370CC(C)Cc1ccc(cc1)[C@@H](C)C(O)=O
OpenEye OEToolkits 1.7.2CC(C)Cc1ccc(cc1)C(C)C(=O)O
CACTVS 3.370CC(C)Cc1ccc(cc1)[CH](C)C(O)=O
FormulaC13 H18 O2
Name(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid;
(R)-Ibuprofen
ChEMBLCHEMBL427526
DrugBank
ZINCZINC000000113398
PDB chain3p6g 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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PDB3p6g Structural analysis of ibuprofen binding to human adipocyte fatty-acid binding protein (FABP4).
Resolution1.2 Å
Binding residue
(original residue number in PDB)		R78 R126 Y128
Binding residue
(residue number reindexed from 1)		R86 R134 Y136
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005324 long-chain fatty acid transmembrane transporter activity
GO:0005504 fatty acid binding
GO:0008289 lipid binding
GO:0036041 long-chain fatty acid binding
GO:0051427 hormone receptor binding
Biological Process
GO:0009617 response to bacterium
GO:0015908 fatty acid transport
GO:0015909 long-chain fatty acid transport
GO:0042632 cholesterol homeostasis
GO:0045892 negative regulation of DNA-templated transcription
GO:0050729 positive regulation of inflammatory response
GO:0050872 white fat cell differentiation
GO:0050873 brown fat cell differentiation
GO:0071285 cellular response to lithium ion
GO:0071356 cellular response to tumor necrosis factor
GO:0120162 positive regulation of cold-induced thermogenesis
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005811 lipid droplet
GO:0005829 cytosol
GO:0070062 extracellular exosome

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3p6g, PDBe:3p6g, PDBj:3p6g
PDBsum3p6g
PubMed25664790
UniProtP15090|FABP4_HUMAN Fatty acid-binding protein, adipocyte (Gene Name=FABP4)

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