X-ray crystal structure of the nuclear hormone receptor PPAR-gamma in a complex with a compound with dual PPAR gamma agonism and Angiotensin II Type I receptor antagonism activity

Summary for 3R8A

Related3IA6 2Q8S
DescriptorPeroxisome proliferator-activated receptor gamma, 2-ethyl-5,7-dimethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl}-3H-imidazo[4,5-b]pyridine (3 entities in total)
Functional Keywordsnuclear hormone activator, angiotensin ii type i receptor antagonist, ligand bound structure, diabetes mellitus, metabolic syndrome, obesity, nuclear protein
Biological sourceHomo sapiens (human)
Cellular locationNucleus P37231
Total number of polymer chains2
Total molecular weight65530.15
Ohren, J.F. (deposition date: 2011-03-23, release date: 2012-03-14)
Primary citation
Casimiro-Garcia, A.,Filzen, G.F.,Flynn, D.,Bigge, C.F.,Chen, J.,Davis, J.A.,Dudley, D.A.,Edmunds, J.J.,Esmaeil, N.,Geyer, A.,Heemstra, R.J.,Jalaie, M.,Ohren, J.F.,Ostroski, R.,Ellis, T.,Schaum, R.P.,Stoner, C.
Discovery of a Series of Imidazo[4,5-b]pyridines with Dual Activity at Angiotensin II Type 1 Receptor and Peroxisome Proliferator-Activated Receptor-gamma.
J.Med.Chem., 54:4219-4233, 2011
PubMed: 21557540 (PDB entries with the same primary citation)
DOI: 10.1021/jm200409s
MImport into Mendeley
Experimental method
NMR Information

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.29530.6%6.4%9.4%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation report