4NWM

Crystal structure of Bruton agammaglobulinemia tyrosine kinase complexed with BMS-809959 aka 4-tert-butyl-n-[2-me thyl-3-(6-{[4-(morpholine-4-carbonyl)phenyl]amino}-9h- purin-2-yl)phenyl]benzamide

Summary for 4NWM

• Entry DOI: 10.2210/pdb4nwm/pdb
• Descriptor: Tyrosine-protein kinase BTK, 4-tert-butyl-N-[2-methyl-3-(6-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}-7H-purin-2-yl)phenyl]benzamide (3 entities in total)
• Functional Keywords: kinase, btk, atk, xla, psctk1, agmx1, at, imd1, mgc126261, mgc126262 bpk, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• Biological source: Homo sapiens (human)
• Cellular location: Cytoplasm: Q06187
• Total number of polymer chains: 2
• Total formula weight: 62860.40

Authors

Muckelbauer, J.K. (deposition date: 2013-12-06, release date: 2014-04-02, Last modification date: 2017-11-22)

• Primary citation: Shi, Q.,Tebben, A.,Dyckman, A.J.,Li, H.,Liu, C.,Lin, J.,Spergel, S.,Burke, J.R.,McIntyre, K.W.,Olini, G.C.,Strnad, J.,Surti, N.,Muckelbauer, J.K.,Chang, C.,An, Y.,Cheng, L.,Ruan, Q.,Leftheris, K.,Carter, P.H.,Tino, J.,De Lucca, G.V.; Purine derivatives as potent Bruton's tyrosine kinase (BTK) inhibitors for autoimmune diseases.; Bioorg.Med.Chem.Lett., 24:2206-2211, 2014; PubMed: 24685542; DOI: 10.1016/j.bmcl.2014.02.075

Experimental method

X-RAY DIFFRACTION (2.03 Å)