Department of Bioengineering.
Department of Chemical and Biomolecular Engineering.
Biophys J. 2021 Mar 2;120(5):781-790. doi: 10.1016/j.bpj.2021.01.025. Epub 2021 Feb 2.
The Ebola virus (EBOV) hijacks normal physiological processes by apoptotic mimicry to be taken up by the cell it infects. The initial adhesion of the virus to the cell is based on the interaction between T cell immunoglobulin and mucin domain protein, TIM, on the cell surface and phosphatidylserine (PS) on the viral outer surface. Therefore, it is important to understand the interaction between EBOV and PS and TIM, with selective blocking of the interaction as a potential therapy. Recent experimental studies have shown that for TIM-dependent EBOV entry, a mucin-like domain with a length of at least 120 amino acids is required, possibly because of the increase of area of the PS-coated surface sampled. We examine this hypothesis by modeling the process of TIM-PS adhesion using a coarse-grained molecular model. We find that the strength of individual bound PS-TIM pairs is essentially independent of TIM length. TIMs with longer mucin-like domains collectively have higher average binding strengths because of an increase in the probability of binding between EBOV and TIM proteins. Similarly, we find that for larger persistence length (less flexible), the average binding force decreases, again because of a reduction in the probability of binding.
埃博拉病毒(EBOV)通过凋亡模拟劫持正常的生理过程,从而被感染的细胞摄取。病毒最初与细胞的黏附是基于细胞表面的 T 细胞免疫球蛋白和粘蛋白结构域蛋白(TIM)与病毒外表面的磷脂酰丝氨酸(PS)之间的相互作用。因此,了解 EBOV 与 PS 和 TIM 的相互作用非常重要,选择性阻断相互作用可能是一种潜在的治疗方法。最近的实验研究表明,对于 TIM 依赖性 EBOV 进入,需要至少 120 个氨基酸长度的粘蛋白样结构域,这可能是由于 PS 包被表面的采样面积增加。我们使用粗粒度分子模型来模拟 TIM-PS 黏附的过程,以检验这一假设。我们发现,单个结合的 PS-TIM 对的强度基本上与 TIM 长度无关。由于 EBOV 和 TIM 蛋白之间结合的概率增加,具有较长粘蛋白样结构域的 TIM 具有更高的平均结合强度。同样,我们发现对于较大的持久长度(较不灵活),平均结合力降低,同样是因为结合的概率降低。