Structure of PDB 1tou Chain A Binding Site BS01

Receptor Information
>1tou Chain A (length=131) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVIT
IKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGK
STTIKRKREDDKLVVECVMKGVTSTRVYERA
Ligand information
Ligand IDB1V
InChIInChI=1S/C12H14F3N3O2S/c13-12(14,15)8-6-9(19)17-11(16-8)21-7-10(20)18-4-2-1-3-5-18/h6H,1-5,7H2,(H,16,17,19)
InChIKeyUDBHGUOSOKOIAX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(nc(nc1O)SCC(=O)N2CCCCC2)C(F)(F)F
CACTVS 3.341Oc1cc(nc(SCC(=O)N2CCCCC2)n1)C(F)(F)F
ACDLabs 10.04O=C(N1CCCCC1)CSc2nc(cc(O)n2)C(F)(F)F
FormulaC12 H14 F3 N3 O2 S
Name2-[(2-OXO-2-PIPERIDIN-1-YLETHYL)SULFANYL]-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-OL;
2-[(2-OXO-2-PIPERIDIN-1-YLETHYL)THIO]-6-(TRIFLUOROMETHYL)PYRIMIDIN-4(1H)-ONE
ChEMBLCHEMBL360376
DrugBankDB03009
ZINC
PDB chain1tou Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1tou Substituted benzylamino-6-(trifluoromethyl)pyrimidin-4(1H)-ones: a novel class of selective human A-FABP inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		M20 A75 D76 R78 I104 C117 R126 Y128
Binding residue
(residue number reindexed from 1)		M20 A75 D76 R78 I104 C117 R126 Y128
Annotation score1
Binding affinityMOAD: ic50=1uM
PDBbind-CN: -logKd/Ki=6.00,IC50=1uM
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:1tou, PDBe:1tou, PDBj:1tou
PDBsum1tou
PubMed15357970
UniProtP15090|FABP4_HUMAN Fatty acid-binding protein, adipocyte (Gene Name=FABP4)

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