3DBS

Structure of PI3K gamma in complex with GDC0941

Summary for 3DBS

DescriptorPhosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, 2-(1H-indazol-4-yl)-6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-yl-thieno[3,2-d]pyrimidine (2 entities in total)
Functional Keywordspi3k gamma, inhibitor, kinase, transferase
Biological sourceHomo sapiens (Human)
Total number of polymer chains1
Total molecular weight110411.84
Authors
Wiesmann, C.,Ultsch, M. (deposition date: 2008-06-02, release date: 2008-06-17, Last modification date: 2011-07-13)
Primary citation
Folkes, A.J.,Ahmadi, K.,Alderton, W.K.,Alix, S.,Baker, S.J.,Box, G.,Chuckowree, I.S.,Clarke, P.A.,Depledge, P.,Eccles, S.A.,Friedman, L.S.,Hayes, A.,Hancox, T.C.,Kugendradas, A.,Lensun, L.,Moore, P.,Olivero, A.G.,Pang, J.,Patel, S.,Pergl-Wilson, G.H.,Raynaud, F.I.,Robson, A.,Saghir, N.,Salphati, L.,Sohal, S.,Ultsch, M.H.,Valenti, M.,Wallweber, H.J.A.,Wan, N.C.,Wiesmann, C.,Workman, P.,Zhyvoloup, A.,Zvelebil, M.J.,Shuttleworth, S.J.
The identification of 2-(1H-indazol-4-yl)-6-(4-methanesulfonyl-piperazin-1-ylmethyl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidine (GDC-0941) as a potent, selective, orally bioavailable inhibitor of class I PI3 kinase for the treatment of cancer
J.Med.Chem., 51:5522-5532, 2008
PubMed: 18754654 (PDB entries with the same primary citation)
DOI: 10.1021/jm800295d
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (2.8 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.25232.2%14.2%7.1%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation report