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揭示EPSPS中草甘不敏感性背后的原子机制:远端突变的影响

Ran Xu^1,2, Yiqiong Bao², Fangfang Jiao¹

¹Centre in Artificial Intelligence Driven Drug Discovery, Faculty of Applied Sciences, Macao Polytechnic University, Macao, China.

Journal of biomolecular structure & dynamics

|February 24, 2024

概括

一种新的基因变异ELs-EPSPS通过改变酶灵活性和基质结合来表现出对草甘 (GPJ) 的高耐受性. 这一发现通过了解EPSPS抑制的分子机制,为开发抗草甘作物提供了洞察力.

科学领域:

生物化学和分子生物学
植物科学和作物改进

背景情况:

5-enolpyruvyl石基酸-3-合成酶 (EPSPS) 对于石基酸途径至关重要,也是草甘除草剂 (GPJ) 的目标.
草甘通过与其天然基质烯酸酸 (PEP) 竞争来抑制EPSPS.
一种新型的EPSPS变种,ELs-EPSPS,来自科植物,由于五种特定突变而表现出高的草甘不敏感性.

研究的目的:

阐明ELs-EPSPS变种增强的草甘耐受性背后的分子机制.
了解ELs-EPSPS中的特定突变如何影响其与草甘及其基质的相互作用.

主要方法:

使用了计算方法,包括分子对接和分子动力学 (MD) 模拟.
分析重点是突变和基质/抑制剂结合后ELs-EPSPS的结构和动态变化.

主要成果:

在ELs-EPSPS中发生的突变增强了apo酶的灵活性和对石基-3酸盐 (S3P) 的亲和力.
ELs-EPSPS显示PEP/GPJ的口袋可访问性增加,GPJ的抑制减少.
特定的侧链变化 (K98,R179) 阻碍了GPJ结合,而K98振荡增强了基质的接近性.

结论:

ELs-EPSPS的增强的草甘耐受性源于原子水平上竞争抑制的减少.
研究结果提供了对草甘耐药性机制的原子层次见解.
这项研究有助于设计具有改善草甘不敏感性的EPSPS变体,用于作物发展.

关键词:

在 EPSPSPS中使用.在GPJ的耐受性/抗性.距离突变距离突变分子动力学模拟,分子动力学模拟

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