Structure of PDB 5d45 Chain A Binding Site BS01

Receptor Information
>5d45 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 ID57P
InChIInChI=1S/C26H23NO2/c28-24(29)15-16-27-23-14-13-21(18-11-12-18)17-22(23)25(19-7-3-1-4-8-19)26(27)20-9-5-2-6-10-20/h1-10,13-14,17-18H,11-12,15-16H2,(H,28,29)
InChIKeyVTCPSZSCIMRYND-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2c3cc(ccc3n(c2c4ccccc4)CCC(=O)O)C5CC5
CACTVS 3.385OC(=O)CCn1c2ccc(cc2c(c3ccccc3)c1c4ccccc4)C5CC5
ACDLabs 12.01c25c(n(CCC(=O)O)c(c1ccccc1)c2c3ccccc3)ccc(C4CC4)c5
FormulaC26 H23 N O2
Name3-(5-cyclopropyl-2,3-diphenyl-1H-indol-1-yl)propanoic acid
ChEMBLCHEMBL3814575
DrugBank
ZINCZINC000210297498
PDB chain5d45 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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PDB5d45 Interaction Analysis of FABP4 Inhibitors by X-ray Crystallography and Fragment Molecular Orbital Analysis
Resolution1.65 Å
Binding residue
(original residue number in PDB)		F16 M40 S53 D76 R126 Y128
Binding residue
(residue number reindexed from 1)		F20 M44 S57 D80 R130 Y132
Annotation score1
Binding affinityMOAD: Ki=0.12uM
PDBbind-CN: -logKd/Ki=6.92,Ki=0.12uM
BindingDB: Ki=120nM
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:5d45, PDBe:5d45, PDBj:5d45
PDBsum5d45
PubMed27096055
UniProtP15090|FABP4_HUMAN Fatty acid-binding protein, adipocyte (Gene Name=FABP4)

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