Structure of PDB 6ljv Chain A Binding Site BS01

Receptor Information
>6ljv Chain A (length=136) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVN
GDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQ
KWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA
Ligand information
Ligand IDEHC
InChIInChI=1S/C21H16ClNO3/c22-16-5-3-7-18(23-17-6-2-1-4-15(17)21(24)25)20(16)14-8-9-19-13(12-14)10-11-26-19/h1-9,12,23H,10-11H2,(H,24,25)
InChIKeyLOEBSRSQBHSNFT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(=O)O)Nc2cccc(c2c3ccc4c(c3)CCO4)Cl
CACTVS 3.385OC(=O)c1ccccc1Nc2cccc(Cl)c2c3ccc4OCCc4c3
FormulaC21 H16 Cl N O3
Name2-[[3-chloranyl-2-(2,3-dihydro-1-benzofuran-5-yl)phenyl]amino]benzoic acid
ChEMBLCHEMBL4632369
DrugBank
ZINC
PDB chain6ljv 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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PDB6ljv Exploration of Fragment Binding Poses Leading to Efficient Discovery of Highly Potent and Orally Effective Inhibitors of FABP4 for Anti-inflammation.
Resolution1.401 Å
Binding residue
(original residue number in PDB)		F16 S55 F57 A75 D76 I104 R106 V115 R126 Y128
Binding residue
(residue number reindexed from 1)		F21 S60 F62 A80 D81 I109 R111 V120 R131 Y133
Annotation score1
Binding affinityMOAD: Kd=37.4nM
BindingDB: Kd=37nM
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:6ljv, PDBe:6ljv, PDBj:6ljv
PDBsum6ljv
PubMed32202425
UniProtP15090|FABP4_HUMAN Fatty acid-binding protein, adipocyte (Gene Name=FABP4)

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