3MJ2

X-ray crystal structure of ITK complexed with inhibitor BMS-509744

Summary for 3MJ2

Entry DOI	10.2210/pdb3mj2/pdb
Related	3MIY 3MJ1
Descriptor	Tyrosine-protein kinase ITK/TSK, N-[5-({5-[(4-acetylpiperazin-1-yl)carbonyl]-4-methoxy-2-methylphenyl}sulfanyl)-1,3-thiazol-2-yl]-4-({[(1S)-1,2,2-trimethylpropyl]amino}methyl)benzamide (3 entities in total)
Functional Keywords	helix c-out, substrate blocking activation loop conformation, transferase
Biological source	Homo sapiens (human)
Cellular location	Cell membrane (By similarity): Q08881
Total number of polymer chains	1
Total formula weight	30740.25
Authors	Kuglstatter, A.,Villasenor, A.G. (deposition date: 2010-04-12, release date: 2010-06-30, Last modification date: 2023-09-06)
Primary citation	Kutach, A.K.,Villasenor, A.G.,Lam, D.,Belunis, C.,Janson, C.,Lok, S.,Hong, L.N.,Liu, C.M.,Deval, J.,Novak, T.J.,Barnett, J.W.,Chu, W.,Shaw, D.,Kuglstatter, A. Crystal structures of IL-2-inducible T cell kinase complexed with inhibitors: insights into rational drug design and activity regulation. Chem.Biol.Drug Des., 76:154-163, 2010 Cited by PubMed: 20545945 DOI: 10.1111/j.1747-0285.2010.00993.x PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.9 Å)

Structure validation