Structure of PDB 2prg Chain B Binding Site BS01

Receptor Information
>2prg Chain B (length=246) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTVIYDMNSLMQSKEVAIRI
FQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLA
SLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDD
SDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQL
FAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY
Ligand information
Ligand IDBRL
InChIInChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)/t15-/m0/s1
InChIKeyYASAKCUCGLMORW-HNNXBMFYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN(CCOc1ccc(C[CH]2SC(=O)NC2=O)cc1)c3ccccn3
ACDLabs 10.04O=C1NC(=O)SC1Cc3ccc(OCCN(c2ncccc2)C)cc3
OpenEye OEToolkits 1.5.0CN(CCOc1ccc(cc1)C[C@H]2C(=O)NC(=O)S2)c3ccccn3
CACTVS 3.341CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c3ccccn3
OpenEye OEToolkits 1.5.0CN(CCOc1ccc(cc1)CC2C(=O)NC(=O)S2)c3ccccn3
FormulaC18 H19 N3 O3 S
Name2,4-THIAZOLIDIINEDIONE, 5-[[4-[2-(METHYL-2-PYRIDINYLAMINO)ETHOXY]PHENYL]METHYL]-(9CL);
BRL49653;
ROSIGLITAZONE
ChEMBLCHEMBL121106
DrugBank
ZINCZINC000000968328
PDB chain2prg Chain B Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2prg Ligand binding and co-activator assembly of the peroxisome proliferator-activated receptor-gamma.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		C285 Q286 S289 H323 L330 I341 H449 Y473
Binding residue
(residue number reindexed from 1)		C54 Q55 S58 H92 L99 I110 H218 Y242
Annotation score1
Binding affinityBindingDB: EC50=40nM,IC50=1.000000nM,Ki=8nM,Kd=0.145000nM
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:2prg, PDBe:2prg, PDBj:2prg
PDBsum2prg
PubMed9744270
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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