Differential Hydration of Ice-Binding Surface of Globular and Hyperactive Antifreeze Proteins,Advanced Theory and Simulations

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Differential Hydration of Ice-Binding Surface of Globular and Hyperactive Antifreeze Proteins
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2021-07-08 , DOI: 10.1002/adts.202100090
Prasun Pal ₁ , Sandipan Chakraborty ₂ , Biman Jana ₁

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Like hyperactive antifreeze proteins (AFPs), globular AFPs also illustrate thermal hysteresis by specific binding to ice. The ice-binding surface (IBS) topology and residue preferences are different between globular AFPs and hyperactive AFPs. This study explores the hydration water ordering and its temperature and length-scale dependencies for type-III AFPs, and the results with hyperactive AFP and non-AFPs are compared. The hydration layer of the IBS of globular AFP is semiclathrate-like, which is different from the hyperactive AFPs, as it is reported to be ice-like. In a similar environment, the solvation water surrounding the non-ice-binding surface (non-IBS) is mostly liquid-like. Surprisingly, the non-IBS is appreciably dissimilar from the non-AFP in terms of hydration pattern. The amino acid compositions of the non-IBS are in contrast with the IBS. Protein–water hydrogen bonding patterns between the IBS and non-IBS of AFP are also different. These consequences suggest the collective function of non-IBS and IBS in the antifreeze activity. The different nature of the first solvation shell water ordering around the IBS of type-III AFP and hyperactive insect AFP implicates a differential design of IBS that may account for their observed difference in antifreeze activity.

中文翻译：

球状和高活性抗冻蛋白冰结合表面的差异水化

与高活性抗冻蛋白 (AFP) 一样，球状 AFP 也通过与冰的特异性结合来说明热滞后。球状 AFP 和过度活跃的 AFP 之间的冰结合表面 (IBS) 拓扑结构和残留偏好不同。本研究探讨了 III 型 AFP 的水合水排序及其温度和长度尺度依赖性，并比较了过度活跃的 AFP 和非 AFP 的结果。球状 AFP 的 IBS 的水合层是半包合物状的，这与过度活跃的 AFP 不同，因为据报道它是冰状的。在类似的环境中，非冰结合表面 (non-IBS) 周围的溶剂化水大多是液体状的。令人惊讶的是，就水合模式而言，非 IBS 与非 AFP 明显不同。非IBS的氨基酸组成与IBS相反。AFP 的 IBS 和非 IBS 之间的蛋白质-水氢键模式也不同。这些结果表明非 IBS 和 IBS 在防冻活性中的共同作用。围绕 III 型 AFP 和过度活跃的昆虫 AFP 的 IBS 排序的第一溶剂化壳水的不同性质暗示了 IBS 的差异设计，这可能解释了它们在抗冻活性方面观察到的差异。

更新日期：2021-08-07

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