Structure of PDB 2xkw Chain B Binding Site BS01

Receptor Information
>2xkw Chain B (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDKIKFKHITEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLND
QVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDF
MEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNL
LQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTEHPL
LQEIYK
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 B Residue 1475 [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)		L255 E259 F264 H266 R280 R288 L330 I341
Binding residue
(residue number reindexed from 1)		L49 E53 F58 H60 R67 R75 L117 I128
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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