6ZRB

Crystal structure of SMYD3 conjugate with piperidine-based covalent inhibitor EM127

Summary for 6ZRB

• Entry DOI: 10.2210/pdb6zrb/pdb
• Descriptor: Histone-lysine N-methyltransferase SMYD3, S-ADENOSYLMETHIONINE, N-[1-(2-Chloroacetyl)piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide, ... (6 entities in total)
• Functional Keywords: inhibitor, covalent inhibitor, complex, methyltransferase, oncoprotein
• Biological source: Homo sapiens (Human)
• Total number of polymer chains: 1
• Total formula weight: 50425.87

Authors

Talibov, V.O.,Eriksson, D. (deposition date: 2020-07-13, release date: 2022-07-27, Last modification date: 2024-01-31)

• Primary citation: Parenti, M.D.,Naldi, M.,Manoni, E.,Fabini, E.,Cederfelt, D.,Talibov, V.O.,Gressani, V.,Guven, U.,Grossi, V.,Fasano, C.,Sanese, P.,De Marco, K.,Shtil, A.A.,Kurkin, A.V.,Altieri, A.,Danielson, U.H.,Caretti, G.,Simone, C.,Varchi, G.,Bartolini, M.,Del Rio, A.; Discovery of the 4-aminopiperidine-based compound EM127 for the site-specific covalent inhibition of SMYD3; Eur.J.Med.Chem., :114683-, 2022; DOI: 10.1016/j.ejmech.2022.114683

Experimental method

X-RAY DIFFRACTION (1.55 Å)