Structure of PDB 5d47 Chain A Binding Site BS01

Receptor Information
>5d47 Chain A (length=135) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNG
DVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQK
WDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA
Ligand information
Ligand IDL19
InChIInChI=1S/C26H24N2O3/c1-31-23-16-27-13-11-20(23)25-21-15-19(17-7-8-17)9-10-22(21)28(14-12-24(29)30)26(25)18-5-3-2-4-6-18/h2-6,9-11,13,15-17H,7-8,12,14H2,1H3,(H,29,30)
InChIKeyXQDGPJKJSHQJFB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2COc1cnccc1c2c3cc(ccc3n(c2c4ccccc4)CCC(=O)O)C5CC5
CACTVS 3.385COc1cnccc1c2c3cc(ccc3n(CCC(O)=O)c2c4ccccc4)C5CC5
ACDLabs 12.01O=C(O)CCn1c5c(c(c1c2ccccc2)c3c(cncc3)OC)cc(C4CC4)cc5
FormulaC26 H24 N2 O3
Name3-[5-cyclopropyl-3-(3-methoxypyridin-4-yl)-2-phenyl-1H-indol-1-yl]propanoic acid
ChEMBLCHEMBL3813892
DrugBank
ZINCZINC000211275802
PDB chain5d47 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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PDB5d47 Interaction Analysis of FABP4 Inhibitors by X-ray Crystallography and Fragment Molecular Orbital Analysis
Resolution1.7 Å
Binding residue
(original residue number in PDB)		F16 M20 A33 M40 S53 S55 K58 D76 R126 Y128
Binding residue
(residue number reindexed from 1)		F20 M24 A37 M44 S57 S59 K62 D80 R130 Y132
Annotation score1
Binding affinityMOAD: Ki=0.1uM
PDBbind-CN: -logKd/Ki=7.00,Ki=0.10uM
BindingDB: Ki=100nM
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:5d47, PDBe:5d47, PDBj:5d47
PDBsum5d47
PubMed27096055
UniProtP15090|FABP4_HUMAN Fatty acid-binding protein, adipocyte (Gene Name=FABP4)

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