Structure of PDB 3fr2 Chain A Binding Site BS01

Receptor Information
>3fr2 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]
CDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVIT
IKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGK
STTIKRKREDDKLVVECVMKGVTSTRVYERA
Ligand information
Ligand ID8CA
InChIInChI=1S/C20H19NO2/c22-20(23)17-11-6-10-16-15-9-4-5-12-18(15)21(19(16)17)13-14-7-2-1-3-8-14/h1-3,6-8,10-11H,4-5,9,12-13H2,(H,22,23)
InChIKeyVDOXYKGIKBUISK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)c4c1c(c3c(n1Cc2ccccc2)CCCC3)ccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCC3
CACTVS 3.341OC(=O)c1cccc2c3CCCCc3n(Cc4ccccc4)c12
FormulaC20 H19 N O2
Name9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
ChEMBLCHEMBL452596
DrugBankDB07283
ZINCZINC000039795248
PDB chain3fr2 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3fr2 N-Benzyl-indolo carboxylic acids: Design and synthesis of potent and selective adipocyte fatty-acid binding protein (A-FABP) inhibitors.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F16 P38 A75 D76 R126 Y128
Binding residue
(residue number reindexed from 1)		F16 P38 A75 D76 R126 Y128
Annotation score1
Binding affinityMOAD: ic50=0.59uM
PDBbind-CN: -logKd/Ki=6.23,IC50=0.59uM
BindingDB: IC50=590nM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3fr2, PDBe:3fr2, PDBj:3fr2
PDBsum3fr2
PubMed19217286
UniProtP15090|FABP4_HUMAN Fatty acid-binding protein, adipocyte (Gene Name=FABP4)

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