5UIS

Crystal structure of IRAK4 in complex with compound 12

Summary for 5UIS

• Entry DOI: 10.2210/pdb5uis/pdb
• Related: 5UIQ 5UIR 5UIT 5UIU
• Descriptor: Interleukin-1 receptor-associated kinase 4, 4-{[(3R)-piperidin-3-yl]oxy}-6-[(propan-2-yl)oxy]quinoline-7-carboxamide (3 entities in total)
• Functional Keywords: transferase, irak4, kinase, fragment screening
• Biological source: Homo sapiens (Human)
• Cellular location: Cytoplasm : Q9NWZ3
• Total number of polymer chains: 4
• Total formula weight: 147333.73

Authors

Han, S.,Chang, J.S. (deposition date: 2017-01-14, release date: 2017-05-24, Last modification date: 2017-07-26)

• Primary citation: Lee, K.L.,Ambler, C.M.,Anderson, D.R.,Boscoe, B.P.,Bree, A.G.,Brodfuehrer, J.I.,Chang, J.S.,Choi, C.,Chung, S.,Curran, K.J.,Day, J.E.,Dehnhardt, C.M.,Dower, K.,Drozda, S.E.,Frisbie, R.K.,Gavrin, L.K.,Goldberg, J.A.,Han, S.,Hegen, M.,Hepworth, D.,Hope, H.R.,Kamtekar, S.,Kilty, I.C.,Lee, A.,Lin, L.L.,Lovering, F.E.,Lowe, M.D.,Mathias, J.P.,Morgan, H.M.,Murphy, E.A.,Papaioannou, N.,Patny, A.,Pierce, B.S.,Rao, V.R.,Saiah, E.,Samardjiev, I.J.,Samas, B.M.,Shen, M.W.H.,Shin, J.H.,Soutter, H.H.,Strohbach, J.W.,Symanowicz, P.T.,Thomason, J.R.,Trzupek, J.D.,Vargas, R.,Vincent, F.,Yan, J.,Zapf, C.W.,Wright, S.W.; Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.; J. Med. Chem., 60:5521-5542, 2017; PubMed: 28498658; DOI: 10.1021/acs.jmedchem.7b00231

Experimental method

X-RAY DIFFRACTION (2.5 Å)