Structure of PDB 2qm9 Chain B Binding Site BS01

Receptor Information
>2qm9 Chain B (length=132) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDLV
TIRSESTFKNTEISFKLGVEFDEITADDRKVKSIITLDGGALVQVQKWDG
KSTTIKRKRDGDKLVVECVMKGVTSTRVYERA
Ligand information
Ligand IDTDZ
InChIInChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)/t19-,24-/m1/s1
InChIKeyGXPHKUHSUJUWKP-NTKDMRAZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c2c(c(c1O)C)CC[C@](O2)(C)COc3ccc(cc3)C[C@@H]4C(=O)NC(=O)S4)C
OpenEye OEToolkits 1.5.0Cc1c(c2c(c(c1O)C)CCC(O2)(C)COc3ccc(cc3)CC4C(=O)NC(=O)S4)C
CACTVS 3.341Cc1c(C)c2O[C](C)(CCc2c(C)c1O)COc3ccc(C[CH]4SC(=O)NC4=O)cc3
ACDLabs 10.04O=C1NC(=O)SC1Cc4ccc(OCC3(Oc2c(c(c(O)c(c2CC3)C)C)C)C)cc4
CACTVS 3.341Cc1c(C)c2O[C@](C)(CCc2c(C)c1O)COc3ccc(C[C@H]4SC(=O)NC4=O)cc3
FormulaC24 H27 N O5 S
Name(5R)-5-(4-{[(2R)-6-HYDROXY-2,5,7,8-TETRAMETHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL]METHOXY}BENZYL)-1,3-THIAZOLIDINE-2,4-DIONE;
TROGLITAZONE
ChEMBL
DrugBankDB08607
ZINCZINC000000968278
PDB chain2qm9 Chain B Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2qm9 Structural Basis for Activation of Fatty Acid-binding Protein 4
Resolution2.31 Å
Binding residue
(original residue number in PDB)		Y19 P38 S53 S55 K58 T60 A75 R78 I104 R126 Y128
Binding residue
(residue number reindexed from 1)		Y20 P39 S54 S56 K59 T61 A76 R79 I105 R127 Y129
Annotation score1
Binding affinityMOAD: Kd=17nM
PDBbind-CN: -logKd/Ki=7.77,Kd=17nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005324 long-chain fatty acid transmembrane transporter activity
GO:0008289 lipid binding
GO:0036041 long-chain fatty acid binding
GO:0051427 hormone receptor binding
Biological Process
GO:0009617 response to bacterium
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:0005654 nucleoplasm
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2qm9, PDBe:2qm9, PDBj:2qm9
PDBsum2qm9
PubMed17761196
UniProtP04117|FABP4_MOUSE Fatty acid-binding protein, adipocyte (Gene Name=Fabp4)

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