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

Journal article
Authors Antonio Carlesso
Leif A Eriksson
Published in Chemistryselect
Volume 4
Issue 11
Pages 3199-3203
ISSN 2365-6549
Publication year 2019
Published at Department of Chemistry and Molecular Biology
Pages 3199-3203
Language en
Links dx.doi.org/10.1002/slct.201900810
Keywords IRE1, Molecular dynamics, Inhibitors, Selectivity, Unfolded protein response, unfolded protein response, endoplasmic-reticulum, stress, parameters, pathway, model, Chemistry, ates of america, v109, pe869
Subject categories Chemistry

Abstract

MKC9989 is an inhibitor of IRE1 alpha 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.

Page Manager: Webmaster|Last update: 9/11/2012
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