Structure of PDB 3cs8 Chain A Binding Site BS02

Receptor Information
>3cs8 Chain A (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGGSPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYD
MNSLMMGEDKIPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFV
NLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLR
KPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIE
DIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIK
KTETDMSLHPLLQEIYKDL
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 chain3cs8 Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3cs8 Structural and biochemical basis for the binding selectivity of peroxisome proliferator-activated receptor gamma to PGC-1alpha.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G284 C285 S289 L330 I341 M364 K367 H449 L453 L469 Y473
Binding residue
(residue number reindexed from 1)		G77 C78 S82 L123 I134 M157 K160 H242 L246 L262 Y266
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3cs8, PDBe:3cs8, PDBj:3cs8
PDBsum3cs8
PubMed18469005
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

[Back to BioLiP]