Exploring the interaction mechanism between antagonist and the jasmonate receptor complex by molecular dynamics...

Area of Science:

• Plant molecular biology
• Biochemistry
• Structural biology

Background:

• Jasmonates regulate plant growth and stress responses by mediating protein interactions between COI1 and JAZ proteins.
• Antagonists like Coronatine-O-methyloxime (COR-MO) inhibit this pathway, but their atomic-level mechanisms are unclear.

Purpose of the Study:

• To elucidate the molecular interaction mechanisms of jasmonate antagonists at an atomic level.
• To compare the binding modes of jasmonate agonists and antagonists with COI1-JAZ complexes.

Main Methods:

• Molecular docking simulations
• Molecular dynamics (MD) simulations
• Residue interaction network analysis
• Binding free energy calculations

Main Results:

• Antagonist binding alters JAZ1 conformation, disrupting hydrogen bonds crucial for COI1 interaction.
• Arg206 in JAZ1 rotates upon antagonist binding, preventing interaction with COI1 and 1,5-InsP8.
• Agonists show stronger association with 1,5-InsP8 than antagonists.
• Binding free energy calculations indicate unfavorable binding of antagonists to the COI1-JAZ1 complex.

Conclusions:

• Jasmonate antagonists disrupt the COI1-JAZ interaction through specific molecular changes.
• Understanding these mechanisms provides a foundation for designing novel jasmonate pathway modulators.