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预测-TIM3结合部位在抑制TIM3-Galectin 9结合通路中的作用

Ryan E Odstrcil¹, Prashanta Dutta¹, Jin Liu¹

¹School of Mechanical and Materials Engineering, Washington State University, Pullman ,Washington 99164, United States.

Journal of chemical theory and computation

|August 31, 2023

概括

一个机器学习模型准确地预测了T细胞免疫球蛋白和粘素域含蛋白-3 (TIM3) 上的P26结合部位,揭示了P26如何抑制免疫抑制途径.

科学领域:

免疫学免疫学免疫学
计算生物学计算生物学
结构生物学结构生物学

背景情况:

T细胞免疫球蛋白和粘素域含蛋白-3 (TIM3) 是一个关键的免疫受体.
TIM3与加列9 (GAL9) 的结合导致免疫抑制.
抑制TIM3-GAL9相互作用是治疗的目标.

研究的目的:

开发一种快速而准确的方法来预测TIM3.3上的P26结合部位.
了解TIM3-GAL9结合的P26抑制的分子机制.

主要方法:

一种机器学习方法,包括蛋白质结构变化.
分子模拟用于分析结合相互作用和形状变化.

主要成果:

在TIM3上的P26结合部位被准确地确定在C′′-D循环附近.
静电和水相互作用稳定了P26-TIM3复合体.
结合P26会改变TIM3的糖结构,可能会抑制TIM3-GAL9的相互作用.

结论:

这项研究提供了一种新的机器学习策略,用于预测结合位的位置,考虑构造变化.
确定了P26结合部位和机制,为开发TIM3-GAL9介导免疫抑制的新抑制剂提供了洞察力.
该方法可将其推广到其他配体受体结合研究中,在这些研究中,形状动态是至关重要的.

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