4MF0

ITK kinase domain in complex with benzothiazole inhibitor compound 12a (1S,2S)-2-{4-[(DIMETHYLAMINO)METHYL]PHENYL}-N-[6-(PYRIDIN-3-YL)-1,3-BENZOTHIAZOL-2-YL]CYCLOPROPANECARBOXAMIDE (12a)

Summary for 4MF0

• Entry DOI: 10.2210/pdb4mf0/pdb
• Related: 4mf1
• Descriptor: Tyrosine-protein kinase ITK/TSK, (1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(pyridin-3-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (3 entities in total)
• Functional Keywords: protein kinase, phosphotransfer catalyst, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• Biological source: Homo sapiens (human)
• Cellular location: Cytoplasm: Q08881
• Total number of polymer chains: 2
• Total formula weight: 61286.08

Authors

Eigenbrot, C.,Shia, S. (deposition date: 2013-08-27, release date: 2013-11-13, Last modification date: 2024-02-28)

• Primary citation: Mackinnon, C.H.,Lau, K.,Burch, J.D.,Chen, Y.,Dines, J.,Ding, X.,Eigenbrot, C.,Heifetz, A.,Jaochico, A.,Johnson, A.,Kraemer, J.,Kruger, S.,Krulle, T.M.,Liimatta, M.,Ly, J.,Maghames, R.,Montalbetti, C.A.,Ortwine, D.F.,Perez-Fuertes, Y.,Shia, S.,Stein, D.B.,Trani, G.,Vaidya, D.G.,Wang, X.,Bromidge, S.M.,Wu, L.C.,Pei, Z.; Structure-based design and synthesis of potent benzothiazole inhibitors of interleukin-2 inducible T cell kinase (ITK).; Bioorg.Med.Chem.Lett., 23:6331-6335, 2013; PubMed: 24138940; DOI: 10.1016/j.bmcl.2013.09.069

Experimental method

X-RAY DIFFRACTION (2.67 Å)