6XVB

Crystal structure of the kinase domain of human c-KIT with a cyclic imidate inhibitor covalently bound to Cys788

Summary for 6XVB

• Entry DOI: 10.2210/pdb6xvb/pdb
• Descriptor: Mast/stem cell growth factor receptor Kit,Mast/stem cell growth factor receptor Kit, ~{N}-(4,4-dimethyl-2-propyl-3,1-benzoxazin-6-yl)-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide (3 entities in total)
• Functional Keywords: type ii kinase inhibitor, structure-based drug design, covalent inhibitor, cysteine reactive warhead, signaling protein
• Biological source: Homo sapiens (Human)
• Total number of polymer chains: 2
• Total formula weight: 75746.38

Authors

Schimpl, M.,McAuley, K.,Hoyt, E.A.,Thomas, M.,Bodnarchuk, M.S.,Lewis, H.J.,Barratt, D.,Deery, M.J.,Ogg, D.J.,Bernardes, G.J.L.,Ward, R.A.,Kettle, J.G.,Waring, M.J. (deposition date: 2020-01-21, release date: 2020-05-27, Last modification date: 2020-06-17)

• Primary citation: McAulay, K.,Hoyt, E.A.,Thomas, M.,Schimpl, M.,Bodnarchuk, M.S.,Lewis, H.J.,Barratt, D.,Bhavsar, D.,Robinson, D.M.,Deery, M.J.,Ogg, D.J.,Bernardes, G.J.L.,Ward, R.A.,Waring, M.J.,Kettle, J.G.; Alkynyl Benzoxazines and Dihydroquinazolines as Cysteine Targeting Covalent Warheads and Their Application in Identification of Selective Irreversible Kinase Inhibitors.; J.Am.Chem.Soc., 142:10358-10372, 2020; PubMed: 32412754; DOI: 10.1021/jacs.9b13391

Experimental method

X-RAY DIFFRACTION (2.15 Å)