Discovery of the Highly Potent PI3K/mTOR Dual Inhibitor PF-04691502 through Structure Based Drug Design

Summary for 3ML8

DescriptorPhosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, 8-cyclopentyl-6-[3-(hydroxymethyl)phenyl]-4-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one (2 entities in total)
Functional Keywordsphosphoinositide kinase, inhibition, transferase, transferase-transferase inhibitor complex, transferase/transferase inhibitor
Biological sourceHomo sapiens (human)
Cellular locationCytoplasm  P48736
Total number of polymer chains1
Total molecular weight111120.61
Knighton, D.R. (deposition date: 2010-04-16, release date: 2010-06-02, Last modification date: 2017-11-08)
Primary citation
Cheng, H.,Li, C.,Bailey, S.,Baxi, S.M.,Goulet, L.,Guo, L.,Hoffman, J.,Jiang, Y.,Johnson, T.O.,Johnson, T.W.,Knighton, D.R.,Li, J.,Liu, K.K.,Liu, Z.,Marx, M.A.,Walls, M.,Wells, P.A.,Yin, M.J.,Zhu, J.,Zientek, M.
Discovery of the Highly Potent PI3K/mTOR Dual Inhibitor PF-04979064 through Structure-Based Drug Design.
ACS Med Chem Lett, 4:91-97, 2013
PubMed: 24900568 (PDB entries with the same primary citation)
DOI: 10.1021/ml300309h
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.325404.5%10.2%8.2%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution