5T18

Crystal structure of Bruton agammabulinemia tyrosine kinase complexed with BMS-986142 aka (2s)-6-fluoro-5-[3-(8-fluoro-1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-2-methylphenyl]-2-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1h-carbazole-8-carboxamide

Summary for 5T18

• Entry DOI: 10.2210/pdb5t18/pdb
• Descriptor: Tyrosine-protein kinase BTK, 6-Fluoro-5-(R)-(3-(S)-(8-fluoro-1-methyl-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-2-methylphenyl)-2-(S)-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide (3 entities in total)
• Functional Keywords: kinase, btk, atk, xla, psctk1, agmx1, at, imd1, mgc126261, mgc126262 bpk, ----, transferase
• Biological source: Homo sapiens (Human)
• Cellular location: Cytoplasm: Q06187
• Total number of polymer chains: 1
• Total formula weight: 31776.51

Authors

Muckelbauer, J.K. (deposition date: 2016-08-18, release date: 2017-03-08, Last modification date: 2024-03-06)

• Primary citation: Watterson, S.H.,De Lucca, G.V.,Shi, Q.,Langevine, C.M.,Liu, Q.,Batt, D.G.,Beaudoin Bertrand, M.,Gong, H.,Dai, J.,Yip, S.,Li, P.,Sun, D.,Wu, D.R.,Wang, C.,Zhang, Y.,Traeger, S.C.,Pattoli, M.A.,Skala, S.,Cheng, L.,Obermeier, M.T.,Vickery, R.,Discenza, L.N.,D'Arienzo, C.J.,Zhang, Y.,Heimrich, E.,Gillooly, K.M.,Taylor, T.L.,Pulicicchio, C.,McIntyre, K.W.,Galella, M.A.,Tebben, A.J.,Muckelbauer, J.K.,Chang, C.,Rampulla, R.,Mathur, A.,Salter-Cid, L.,Barrish, J.C.,Carter, P.H.,Fura, A.,Burke, J.R.,Tino, J.A.; Discovery of 6-Fluoro-5-(R)-(3-(S)-(8-fluoro-1-methyl-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-2-methylphenyl)-2-(S)-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide (BMS-986142): A Reversible Inhibitor of Bruton's Tyrosine Kinase (BTK) Conformationally Constrained by Two Locked Atropisomers.; J. Med. Chem., 59:9173-9200, 2016; PubMed: 27583770; DOI: 10.1021/acs.jmedchem.6b01088

Experimental method

X-RAY DIFFRACTION (1.5 Å)