4RFM

ITK kinase domain in complex with compound 1 N-{1-[(1,1-dioxo-1-thian-2-yl)(phenyl)methyl]-1H- pyrazol-4-yl}-5,5-difluoro-5a-methyl-1H,4H,4aH,5H,5aH,6H-cyclopropa[f]indazole-3-carboxamide

Summary for 4RFM

Entry DOI	10.2210/pdb4rfm/pdb
Descriptor	Tyrosine-protein kinase ITK/TSK, (4aS,5aR)-N-{1-[(R)-[(2R)-1,1-dioxidotetrahydro-2H-thiopyran-2-yl](phenyl)methyl]-1H-pyrazol-4-yl}-5,5-difluoro-5a-methyl-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazole-3-carboxamide (3 entities in total)
Functional Keywords	kinase, transferase-inhibitor complex, transferase/inhibitor
Biological source	Homo sapiens (human)
Cellular location	Cytoplasm : Q08881
Total number of polymer chains	1
Total formula weight	30631.99
Authors	McEwan, P.A.,Barker, J.J.,Eigenbrot, C. (deposition date: 2014-09-26, release date: 2015-04-29, Last modification date: 2024-02-28)
Primary citation	Burch, J.D.,Barrett, K.,Chen, Y.,DeVoss, J.,Eigenbrot, C.,Goldsmith, R.,Ismaili, M.H.,Lau, K.,Lin, Z.,Ortwine, D.F.,Zarrin, A.A.,McEwan, P.A.,Barker, J.J.,Ellebrandt, C.,Kordt, D.,Stein, D.B.,Wang, X.,Chen, Y.,Hu, B.,Xu, X.,Yuen, P.W.,Zhang, Y.,Pei, Z. Tetrahydroindazoles as Interleukin-2 Inducible T-Cell Kinase Inhibitors. Part II. Second-Generation Analogues with Enhanced Potency, Selectivity, and Pharmacodynamic Modulation in Vivo. J.Med.Chem., 58:3806-3816, 2015 Cited by PubMed: 25844760 DOI: 10.1021/jm501998m PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.1 Å)

Structure validation