7O2C

X-RAY STRUCTURE OF SMYD3 IN COMPLEX WITH the benzodiazepine-based probe BAY-6035

Summary for 7O2C

• Entry DOI: 10.2210/pdb7o2c/pdb
• Descriptor: Histone-lysine N-methyltransferase SMYD3, (2S)-1-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]carbonyl]-N-(2-cyclopropylethyl)-2-methyl-4-oxidanylidene-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide, S-ADENOSYLMETHIONINE, ... (5 entities in total)
• Functional Keywords: smyd3; methyl transferase, transferase
• Biological source: Homo sapiens (Human)
• Total number of polymer chains: 1
• Total formula weight: 50169.27

Authors

Steuber, H. (deposition date: 2021-03-30, release date: 2021-07-07, Last modification date: 2021-09-22)

• Primary citation: Gradl, S.,Steuber, H.,Weiske, J.,Szewczyk, M.M.,Schmees, N.,Siegel, S.,Stoeckigt, D.,Christ, C.D.,Li, F.,Organ, S.,Abbey, M.,Kennedy, S.,Chau, I.,Trush, V.,Barsyte-Lovejoy, D.,Brown, P.J.,Vedadi, M.,Arrowsmith, C.,Husemann, M.,Badock, V.,Bauser, M.,Haegebarth, A.,Hartung, I.V.,Stresemann, C.; Discovery of the SMYD3 Inhibitor BAY-6035 Using Thermal Shift Assay (TSA)-Based High-Throughput Screening.; Slas Discov, 26:947-960, 2021; PubMed: 34154424; DOI: 10.1177/24725552211019409

Experimental method

X-RAY DIFFRACTION (1.52 Å)