The SARS-CoV-2 virus, the causative agent of COVID-19, consists of an assembly of proteins that determine its infectious and immunological behavior, as well as its response to therapeutics. Major structural biology efforts on these proteins have already provided essential insights into the mode of action of the virus, as well as avenues for structure-based drug design. However, not all of the SARS-CoV-2 proteins, or regions thereof, have a well-defined three-dimensional structure, and as such might exhibit ambiguous, dynamic behaviour that is not evident from static structure representations, nor from molecular dynamics simulations using these structures. We present a website ( https://bio2byte.be/sars2/ ) that provides protein sequence-based predictions of the backbone and side-chain dynamics and conformational propensities of these proteins, as well as derived early folding, disorder, β-sheet aggregation, protein-protein interaction and epitope propensities. These predictions attempt to capture the inherent biophysical propensities encoded in the sequence, rather than context-dependent behaviour such as the final folded state. In addition, we provide the biophysical variation that is observed in homologous proteins, which gives an indication of the limits of their functionally relevant biophysical behaviour. The https://bio2byte.be/sars2/ website provides a range of protein sequence-based predictions for 27 SARS-CoV-2 proteins, enabling researchers to form hypotheses about their possible functional modes of action.

中文翻译：

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SARS-CoV-2 蛋白的在线生物物理预测

SARS-CoV-2 病毒是 COVID-19 的病原体，由一组蛋白质组成，这些蛋白质决定了其感染和免疫行为以及对治疗的反应。对这些蛋白质的主要结构生物学研究已经为了解病毒的作用模式以及基于结构的药物设计提供了重要的见解。然而，并非所有 SARS-CoV-2 蛋白或其区域都具有明确的三维结构，因此可能表现出模糊的动态行为，而这种行为从静态结构表示或分子动力学模拟中均不明显。使用这些结构。我们提出了一个网站（https://bio2byte.be/sars2/），该网站提供基于蛋白质序列的主链和侧链动力学以及这些蛋白质的构象倾向的预测，以及衍生的早期折叠、无序、β-折叠聚集、蛋白质-蛋白质相互作用和表位倾向。这些预测试图捕获序列中编码的固有生物物理倾向，而不是依赖于上下文的行为，例如最终折叠状态。此外，我们提供了在同源蛋白质中观察到的生物物理变异，这表明了其功能相关的生物物理行为的局限性。https://bio2byte.be/sars2/ 网站提供了一系列基于蛋白质序列的 27 种 SARS-CoV-2 蛋白预测，使研究人员能够对其可能的功能作用模式形成假设。