4HCT

Crystal structure of ITK in complex with compound 52

Summary for 4HCT

Entry DOI	10.2210/pdb4hct/pdb
Related	4hcu 4hcv
Descriptor	Tyrosine-protein kinase ITK/TSK, 3-{1-[(3R)-1-acryloylpiperidin-3-yl]-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-(3-tert-butylphenyl)benzamide (3 entities in total)
Functional Keywords	kinase, transferase-transferase inhibitor complex, transferase/transferase inhibitor
Biological source	Homo sapiens (human)
Cellular location	Cytoplasm: Q08881
Total number of polymer chains	1
Total formula weight	31172.63
Authors	Zapf, C.W.,Gerstenberger, B.S.,Xing, L.,Limburg, D.C.,Anderson, D.R.,Caspers, N.,Han, S.,Aulabaugh, A.,Kurumbail, R.,Shakya, S.,Li, X.,Spaulding, V.,Czerwinski, R.M.,Seth, N.,Medley, Q.G. (deposition date: 2012-10-01, release date: 2012-11-14, Last modification date: 2024-02-28)
Primary citation	Zapf, C.W.,Gerstenberger, B.S.,Xing, L.,Limburg, D.C.,Anderson, D.R.,Caspers, N.,Han, S.,Aulabaugh, A.,Kurumbail, R.,Shakya, S.,Li, X.,Spaulding, V.,Czerwinski, R.M.,Seth, N.,Medley, Q.G. Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay. J.Med.Chem., 55:10047-10063, 2012 Cited by PubMed: 23098091 DOI: 10.1021/jm301190s PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.48 Å)

Structure validation