Determination of the Association between Mesotrione Sensitivity and Conformational Change of 4-Hydroxyphenylpyruvate Dioxygenase via Free-Energy Analyses.

One widely known herbicide target is 4-hydroxyphenylpyruvate dioxygenase (HPPD). Avena sativa HPPD is less sensitive to mesotrione (herbicide) than Arabidopsis thaliana HPPD. HPPD inhibitor-sensitivity is governed by the dynamic behavior of the C-terminal α-helix of HPPD (H11) in closed and open forms. However, the specific relationship between the plant inhibitor sensitivity and H11 dynamic behavior remains unclear. Herein, we determined the conformational changes in H11 to understand the inhibitor-sensitivity mechanism based on free-energy calculations using molecular dynamics simulations. The calculated free-energy landscapes revealed that Arabidopsis thaliana HPPD preferred the open form of H11 in the apo form and the closed-like form in complex with mesotrione, whereas Avena sativa HPPD exhibited the opposite tendency. We also identified some important residues involved in the dynamic behavior of H11. Therefore, inhibitor sensitivity is governed by indirect interactions due to the protein flexibility caused by the conformational changes of H11.

• Publication year

  2023

• Venue

  Journal of Agricultural and Food Chemistry

• Publication date

  2023-06-05

• Fields of study

  Biology, Medicine, Chemistry, Environmental Science

• Identifiers
  DOI 10.1021/acs.jafc.3c01253PMID 37277962
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

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