Molecular dynamics mechanism to generate species differences in inhibition of protoporphyrinogen oxidase by flumioxazin

Autor:	Arakawa, Akihiko, Otani, Mitsuhiro, Iwashita, Katsumasa, Yamazaki, Kazuto
Zdroj:	Computational Toxicology; February 2017, Vol. 1 Issue: 1 p12-21, 10p
Abstrakt:	•A mechanism of species difference in inhibitory potency of flumioxazin is proposed.•Amino acid sequence variance induces species difference in global dynamics of PPO.•Local dynamics of a flumioxazin-binding pocket affects PPO–flumioxazin interaction.•Species difference in the global dynamics propagates to the local dynamics.
Databáze:	Supplemental Index
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