5JRS

CRYSTAL STRUCTURE OF BRUTON AGAMMAGLOBULINEMIA TYROSINE KINASE COMPLEXED WITH 4-[2-FLUORO-3-(4-OXO -3,4-DIHYDROQUINAZOLIN-3-YL)PHENYL]-7-(2-HYDROXYPROPAN-2-Y L)-9H-CARBAZOLE-1-CARBOXAMIDE

Summary for 5JRS

• Entry DOI: 10.2210/pdb5jrs/pdb
• Descriptor: Tyrosine-protein kinase BTK, 4-[2-fluoro-3-(4-oxoquinazolin-3(4H)-yl)phenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide (3 entities in total)
• Functional Keywords: kinase, btk, protein inhibitor complex, 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: 63420.87

Authors

Muckelbauer, J.K. (deposition date: 2016-05-06, release date: 2016-08-31, Last modification date: 2024-03-06)

• Primary citation: De Lucca, G.V.,Shi, Q.,Liu, Q.,Batt, D.G.,Beaudoin Bertrand, M.,Rampulla, R.,Mathur, A.,Discenza, L.,D'Arienzo, C.,Dai, J.,Obermeier, M.,Vickery, R.,Zhang, Y.,Yang, Z.,Marathe, P.,Tebben, A.J.,Muckelbauer, J.K.,Chang, C.J.,Zhang, H.,Gillooly, K.,Taylor, T.,Pattoli, M.A.,Skala, S.,Kukral, D.W.,McIntyre, K.W.,Salter-Cid, L.,Fura, A.,Burke, J.R.,Barrish, J.C.,Carter, P.H.,Tino, J.A.; Small Molecule Reversible Inhibitors of Bruton's Tyrosine Kinase (BTK): Structure-Activity Relationships Leading to the Identification of 7-(2-Hydroxypropan-2-yl)-4-[2-methyl-3-(4-oxo-3,4-dihydroquinazolin-3-yl)phenyl]-9H-carbazole-1-carboxamide (BMS-935177).; J.Med.Chem., 59:7915-7935, 2016; PubMed: 27531604; DOI: 10.1021/acs.jmedchem.6b00722

Experimental method

X-RAY DIFFRACTION (1.97 Å)