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 Cited by PubMed: 24138940DOI: 10.1016/j.bmcl.2013.09.069 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (2.67 Å) |
Structure validation
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