4JPS

Co-crystal Structures of the Lipid Kinase PI3K alpha with Pan and Isoform Selective Inhibitors

Summary for 4JPS

• Entry DOI: 10.2210/pdb4jps/pdb
• Descriptor: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, Phosphatidylinositol 3-kinase regulatory subunit alpha, THIOCYANATE ION, ... (5 entities in total)
• Functional Keywords: class i phosphatidylinositol 3-kinases, p85 alpha, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• Biological source: Homo sapiens (human); More
• Total number of polymer chains: 2
• Total formula weight: 160930.13

Authors

Knapp, M.S.,Elling, R.A. (deposition date: 2013-03-19, release date: 2014-04-02, Last modification date: 2024-05-22)

Primary citation

Furet, P.,Guagnano, V.,Fairhurst, R.A.,Imbach-Weese, P.,Bruce, I.,Knapp, M.,Fritsch, C.,Blasco, F.,Blanz, J.,Aichholz, R.,Hamon, J.,Fabbro, D.,Caravatti, G.
Discovery of NVP-BYL719 a potent and selective phosphatidylinositol-3 kinase alpha inhibitor selected for clinical evaluation.
Bioorg.Med.Chem.Lett., 23:3741-3748, 2013

PubMed Abstract: Phosphatidylinositol-3-kinase α (PI3Kα) is a therapeutic target of high interest in anticancer drug research. On the basis of a binding model rationalizing the high selectivity and potency of a particular series of 2-aminothiazole compounds in inhibiting PI3Kα, a medicinal chemistry program has led to the discovery of the clinical candidate NVP-BYL719.

PubMed: 23726034
DOI: 10.1016/j.bmcl.2013.05.007

Experimental method

X-RAY DIFFRACTION (2.2 Å)