8UVL

Crystal structure of selective IRE1a inhibitor 29 at the enzyme active site

Summary for 8UVL

• Entry DOI: 10.2210/pdb8uvl/pdb
• Related: 6W39
• Descriptor: Serine/threonine-protein kinase/endoribonuclease IRE1, 1,2-ETHANEDIOL, 1-phenyl-N-(2,3,6-trifluoro-4-{[(3M)-3-(2-{[(3R,5R)-5-fluoropiperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}phenyl)methanesulfonamide, ... (4 entities in total)
• Functional Keywords: kinase, cancer, multiple myeloma, selective, transferase, transferase-inhibitor complex, transferase/inhibitor
• Biological source: Homo sapiens (human)
• Total number of polymer chains: 1
• Total formula weight: 52457.60

Authors

Kiefer, J.R.,Wallweber, H.A.,Braun, M.-G.,Wei, W.,Jiang, F.,Wang, W.,Rudolph, J.,Ashkenazi, A. (deposition date: 2023-11-03, release date: 2024-05-29, Last modification date: 2024-06-26)

• Primary citation: Braun, M.G.,Ashkenazi, A.,Beveridge, R.E.,Castanedo, G.,Wallweber, H.A.,Beresini, M.H.,Clark, K.R.,De Bruyn, T.,Fu, L.,Gibbons, P.,Jiang, F.,Kaufman, S.,Kan, D.,Kiefer, J.R.,Leclerc, J.P.,Lemire, A.,Ly, C.,Segal, E.,Sims, J.,Wang, W.,Wei, W.,Zhao, L.,Schwarz, J.B.,Rudolph, J.; Discovery of Potent, Selective, and Orally Available IRE1 alpha Inhibitors Demonstrating Comparable PD Modulation to IRE1 Knockdown in a Multiple Myeloma Model.; J.Med.Chem., 67:8708-8729, 2024; PubMed: 38748820; DOI: 10.1021/acs.jmedchem.3c02425

Experimental method

X-RAY DIFFRACTION (2.43 Å)