Structure of PDB 5edc Chain A Binding Site BS01

Receptor Information
>5edc Chain A (length=133) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDV
ITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWD
GKSTTIKRKREDDKLVVECVMKGVTSTRVYERA
Ligand information
Ligand ID5M7
InChIInChI=1S/C21H19ClN2O2/c22-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(21(25)26)20(23-17)24-11-5-2-6-12-24/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,25,26)
InChIKeyURBVMCHIBNRDKB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccc(cc1)c2c3cc(ccc3nc(c2C(=O)O)N4CCCCC4)Cl
CACTVS 3.385OC(=O)c1c(nc2ccc(Cl)cc2c1c3ccccc3)N4CCCCC4
FormulaC21 H19 Cl N2 O2
Name6-chloranyl-4-phenyl-2-piperidin-1-yl-quinoline-3-carboxylic acid
ChEMBLCHEMBL3941588
DrugBank
ZINCZINC000205461076
PDB chain5edc 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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PDB5edc A Real-World Perspective on Molecular Design.
Resolution1.29 Å
Binding residue
(original residue number in PDB)		F16 M20 A33 A36 S53 S55 F57 A75 D76 C117
Binding residue
(residue number reindexed from 1)		F18 M22 A35 A38 S55 S57 F59 A77 D78 C119
Annotation score1
Binding affinityMOAD: Ki=0.022uM
PDBbind-CN: -logKd/Ki=7.66,Ki=0.022uM
BindingDB: Ki=22nM
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:5edc, PDBe:5edc, PDBj:5edc
PDBsum5edc
PubMed26878596
UniProtP15090|FABP4_HUMAN Fatty acid-binding protein, adipocyte (Gene Name=FABP4)

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