Structure of PDB 5y0x Chain A Binding Site BS01

Receptor Information
>5y0x 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 ID8JR
InChIInChI=1S/C18H14FNO5S/c1-25-15-9-10-16(12-6-3-2-5-11(12)15)26(23,24)20-14-8-4-7-13(17(14)19)18(21)22/h2-10,20H,1H3,(H,21,22)
InChIKeyGBWOMBQVUCUIGY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(c2ccccc12)[S](=O)(=O)Nc3cccc(C(O)=O)c3F
OpenEye OEToolkits 2.0.6COc1ccc(c2c1cccc2)S(=O)(=O)Nc3cccc(c3F)C(=O)O
FormulaC18 H14 F N O5 S
Name2-fluoranyl-3-[(4-methoxynaphthalen-1-yl)sulfonylamino]benzoic acid
ChEMBLCHEMBL4293576
DrugBank
ZINC
PDB chain5y0x Chain A Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5y0x From hit to lead: Structure-based discovery of naphthalene-1-sulfonamide derivatives as potent and selective inhibitors of fatty acid binding protein 4
Resolution1.604 Å
Binding residue
(original residue number in PDB)		F16 M20 D76 R78 C117 R126 Y128
Binding residue
(residue number reindexed from 1)		F21 M25 D81 R83 C122 R131 Y133
Annotation score1
Binding affinityMOAD: Ki=7.75uM
PDBbind-CN: -logKd/Ki=5.11,Ki=7.75uM
BindingDB: Kd=6.0nM,Ki=7750nM
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:5y0x, PDBe:5y0x, PDBj:5y0x
PDBsum5y0x
PubMed29775936
UniProtP15090|FABP4_HUMAN Fatty acid-binding protein, adipocyte (Gene Name=FABP4)

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