Selective Inhibition of IRE1 Signalling mediated by MKC9989: New Insights from Molecular Docking and Molecular Dynamics Simulations

摘要

MKC9989 is an inhibitor of IRE1α endonuclease activity that binds selectively to Lysine907 through Schiff base formation.Consistent with the experimental scenario,using Molecular Docking and Molecular Dynamics(MD),we herein further validate MKC9989 selectivity towards two critical Lysines,Lys907 and Lys599,located in the RNase and kinase domain,respectively.