Structure of PDB 7fyi Chain A Binding Site BS01

Receptor Information
>7fyi 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]
HMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDV
ITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWD
GKSTTIKRKREDDKLVVECVMKGVTSTRVYERA
Ligand information
Ligand IDW7U
InChIInChI=1S/C11H13ClN2OS/c1-14-11(15)6-9(13-14)7-16-10-4-2-8(12)3-5-10/h2-5,11,15H,6-7H2,1H3
InChIKeySEHNKXYOITWYIH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1N=C(CSc2ccc(Cl)cc2)C[CH]1O
CACTVS 3.385CN1N=C(CSc2ccc(Cl)cc2)C[C@H]1O
OpenEye OEToolkits 2.0.7CN1C(CC(=N1)CSc2ccc(cc2)Cl)O
ACDLabs 12.01CN1N=C(CSc2ccc(Cl)cc2)CC1O
FormulaC11 H13 Cl N2 O S
Name(5R)-3-{[(4-chlorophenyl)sulfanyl]methyl}-1-methyl-4,5-dihydro-1H-pyrazol-5-ol
ChEMBL
DrugBank
ZINC
PDB chain7fyi Chain A Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7fyi Crystal Structure of a human FABP4 complex
Resolution1.14 Å
Binding residue
(original residue number in PDB)		M20 D76 R126 Y128
Binding residue
(residue number reindexed from 1)		M22 D78 R128 Y130
Annotation score1
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:7fyi, PDBe:7fyi, PDBj:7fyi
PDBsum7fyi
PubMed
UniProtP15090|FABP4_HUMAN Fatty acid-binding protein, adipocyte (Gene Name=FABP4)

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