Structure of PDB 2xkw Chain A Binding Site BS01

Receptor Information
>2xkw Chain A (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMN
SLMMGEDKKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVT
LLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEP
KFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQA
LELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLH
PLLQEIYKDLY
Ligand information
Ligand IDP1B
InChIInChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)/t17-/m1/s1
InChIKeyHYAFETHFCAUJAY-QGZVFWFLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CCc1ccc(nc1)CCOc2ccc(cc2)C[C@@H]3C(=O)NC(=O)S3
CACTVS 3.352CCc1ccc(CCOc2ccc(C[C@H]3SC(=O)NC3=O)cc2)nc1
ACDLabs 10.04O=C1NC(=O)SC1Cc3ccc(OCCc2ncc(cc2)CC)cc3
OpenEye OEToolkits 1.6.1CCc1ccc(nc1)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3
CACTVS 3.352CCc1ccc(CCOc2ccc(C[CH]3SC(=O)NC3=O)cc2)nc1
FormulaC19 H20 N2 O3 S
Name(5R)-5-{4-[2-(5-ethylpyridin-2-yl)ethoxy]benzyl}-1,3-thiazolidine-2,4-dione;
PIOGLITAZONE
ChEMBL
DrugBank
ZINCZINC000000968327
PDB chain2xkw Chain A Residue 1478 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xkw Binding Diversity of Pioglitazone by Peroxisome Proliferator-Activated Receptor-Gamma
Resolution2.02 Å
Binding residue
(original residue number in PDB)		F282 C285 Q286 S289 H323 I341 M364 H449 Y473
Binding residue
(residue number reindexed from 1)		F66 C69 Q70 S73 H107 I125 M148 H233 Y257
Annotation score1
Binding affinityBindingDB: EC50=250nM,IC50=1700nM,Kd=871nM,Ki=420nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
Cellular Component
GO:0005634 nucleus

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2xkw, PDBe:2xkw, PDBj:2xkw
PDBsum2xkw
PubMed
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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