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在血管内皮生长因子 (VEGF) 上通过分子动力学模拟识别和稳定性分析潜在的ADP-ribose修饰位

Kalayakkattil Sreelakshmi¹, Kadabagere Narayanaswamy Hemavathi¹, Rajesh Raju²

¹Center for Systems Biology and Molecular Medicine, Yenepoya Research Centre, Yenepoya (Deemed to be University), Mangalore, India.

Journal of biomolecular structure & dynamics

|December 26, 2023

概括

翻译后的修改,特别是ADP-ribosylation,影响血管内皮生长因子 (VEGF) 信号传递. 这项研究确定了位于67位 (ASP67) 的酸为VEGF上ADP-ribosylation的主要部位.

科学领域:

生物化学生物化学
分子生物学分子生物学
结构生物学结构生物学

背景情况:

翻译后修改 (PTMs) 通过共价变化调节蛋白质功能.
ADP-ribosylation是一种可逆的PTM,涉及将ADP-ribose单位添加到蛋白质中.
血管内皮生长因子 (VEGF) 对血管生成至关重要,其信号由ADP-ribosylation调节.

研究的目的:

为了确定在VEGF.上通过ADP-ribosylation准的特定氨基酸残留物.
为了阐明ADP-ribose与VEGF结合的机制.
调查ADP-ribosylation对VEGF的结构影响.

主要方法:

在分析中识别潜在的ADP-ribosylation动机.
表面暴露的氨基酸在确定动机附近的结构分析.
分子动力学模拟 (RMSD,RMSF,Rg,PCA,FEL) 和MM-PBSA计算以评估复杂的稳定性.

主要成果:

在VEGF.中确定了EIE动机,一个潜在的ADP-ribosylation部位.
位于67位的酸 (ASP67) 和位于70位的酸 (GLU70) 被预测为可能的ADP-ribosylation位点.
分子动力学和结合能量的计算表明ASP67是ADP-ribosylation最可能的位置.

结论:

VEGF的ADP-核糖化主要发生在ASP67.7.
这一发现为ADP-ribosylation如何调节VEGF功能和血管生成提供了机械洞察力.
该研究强调了特定PTM在调节生长因子信号通路方面的重要性.

关键词:

在ADP-ribosylation过程中.后翻译修改后翻译修改有约束力的自由能源.分子动力学分子动力学血管内皮生长因子血管内皮生长因子

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