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Selective Inhibition of IRE1 Signalling mediated by MKC9989: New Insights from Molecular Docking and Molecular Dynamics Simulations
Author(s) -
Carlesso Antonio,
Eriksson Leif A.
Publication year - 2019
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201900810
Subject(s) - molecular dynamics , docking (animal) , chemistry , biophysics , endonuclease , computational biology , enzyme , biochemistry , biology , computational chemistry , medicine , nursing
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.