Structure-based drug design of a novel family of PPAR partial agonists: virtual screening, x-ray crystallography and in vitro/in vivo biological activities

Summary for 2G0G

DescriptorPeroxisome proliferator-activated receptor gamma, 3-FLUORO-N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL-5-YL]BENZENESULFONAMIDE (3 entities in total)
Functional Keywordsppar, transcription activator
Biological sourceHomo sapiens (human)
Cellular locationNucleus P37231
Total number of polymer chains2
Total molecular weight62411.49
Lu, I.L.,Peng, Y.H.,Huang, C.F.,Lin, Y.T.,Hsu, J.T.A.,Wu, S.Y. (deposition date: 2006-02-13, release date: 2006-05-16, Last modification date: 2011-07-13)
Primary citation
Lu, I.L.,Huang, C.F.,Peng, Y.H.,Lin, Y.T.,Hsieh, H.P.,Chen, C.T.,Lien, T.W.,Lee, H.J.,Mahindroo, N.,Prakash, E.,Yueh, A.,Chen, H.Y.,Goparaju, C.M.,Chen, X.,Liao, C.C.,Chao, Y.S.,Hsu, J.T.,Wu, S.Y.
Structure-Based Drug Design of a Novel Family of PPARgamma Partial Agonists: Virtual Screening, X-ray Crystallography, and in Vitro/in Vivo Biological Activities
J.Med.Chem., 49:2703-2712, 2006
PubMed: 16640330 (PDB entries with the same primary citation)
DOI: 10.1021/jm051129s
MImport into Mendeley
Experimental method
NMR Information

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.26472.4%5.5%10.7%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation report