Structure of PDB 7g18 Chain A Binding Site BS01

Receptor Information
>7g18 Chain A (length=134) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGD
VITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKW
DGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA
Ligand information
Ligand IDWMW
InChIInChI=1S/C17H14Cl3FO3/c1-17(16(22)23,10-2-4-12(18)14(20)8-10)6-7-24-11-3-5-13(19)15(21)9-11/h2-5,8-9H,6-7H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyXLWZOGIPIGJOQQ-KRWDZBQOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@](CCOc1ccc(c(c1)F)Cl)(c2ccc(c(c2)Cl)Cl)C(=O)O
CACTVS 3.385C[C@@](CCOc1ccc(Cl)c(F)c1)(C(O)=O)c2ccc(Cl)c(Cl)c2
CACTVS 3.385C[C](CCOc1ccc(Cl)c(F)c1)(C(O)=O)c2ccc(Cl)c(Cl)c2
ACDLabs 12.01Clc1ccc(cc1Cl)C(C)(CCOc1ccc(Cl)c(F)c1)C(=O)O
OpenEye OEToolkits 2.0.7CC(CCOc1ccc(c(c1)F)Cl)(c2ccc(c(c2)Cl)Cl)C(=O)O
FormulaC17 H14 Cl3 F O3
Name(2S)-4-(4-chloro-3-fluorophenoxy)-2-(3,4-dichlorophenyl)-2-methylbutanoic acid
ChEMBL
DrugBank
ZINC
PDB chain7g18 Chain A Residue 204 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7g18 Crystal Structure of a human FABP4 complex
Resolution1.12 Å
Binding residue
(original residue number in PDB)		F16 M20 A33 P38 S55 D76 R126 Y128
Binding residue
(residue number reindexed from 1)		F19 M23 A36 P41 S58 D79 R129 Y131
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

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7g18, PDBe:7g18, PDBj:7g18
PDBsum7g18
PubMed
UniProtP15090|FABP4_HUMAN Fatty acid-binding protein, adipocyte (Gene Name=FABP4)

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