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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 DOI10.2210/pdb4mf0/pdb
Related4mf1
DescriptorTyrosine-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 Keywordsprotein kinase, phosphotransfer catalyst, transferase-transferase inhibitor complex, transferase/transferase inhibitor
Biological sourceHomo sapiens (human)
Cellular locationCytoplasm: Q08881
Total number of polymer chains2
Total formula weight61286.08
Authors
Eigenbrot, C.,Shia, S. (deposition date: 2013-08-27, release date: 2013-11-13, Last modification date: 2024-02-28)
Primary citationMackinnon, 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 Abstract: Inhibition of the non-receptor tyrosine kinase ITK, a component of the T-cell receptor signalling cascade, may represent a novel treatment for allergic asthma. Here we report the structure-based optimization of a series of benzothiazole amides that demonstrate sub-nanomolar inhibitory potency against ITK with good cellular activity and kinase selectivity. We also elucidate the binding mode of these inhibitors by solving the X-ray crystal structures of several inhibitor-ITK complexes.
PubMed: 24138940
DOI: 10.1016/j.bmcl.2013.09.069
PDB entries with the same primary citation
Experimental method
X-RAY DIFFRACTION (2.67 Å)
Structure validation

239803

数据于2025-08-06公开中

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