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溶剂相互作用分析特征与热力学性质的相关性及两种蛋白质中定点突变结构效应的计算。

Correlation of Solvent Interaction Analysis Signatures with Thermodynamic Properties and In Silico Calculations of the Structural Effects of Point Mutations in Two Proteins.

机构信息

Cleveland Diagnostics, 3615 Superior Ave., Cleveland, OH 44114, USA.

CICECO-Aveiro Institute of Materials, Department of Chemistry, University of Aveiro, 3810-193 Aveiro, Portugal.

出版信息

Int J Mol Sci. 2024 Sep 6;25(17):9652. doi: 10.3390/ijms25179652.

DOI:10.3390/ijms25179652
PMID:39273601
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11394797/
Abstract

The partition behavior of single and double-point mutants of bacteriophage T4 lysozyme (T4 lysozyme) and staphylococcal nuclease A was examined in different aqueous two-phase systems (ATPSs) and studied by Solvent Interaction Analysis (SIA). Additionally, the solvent accessible surface area (SASA) of modeled mutants of both proteins was calculated. The in silico calculations and the in vitro analyses of the staphylococcal nuclease and T4 lysozyme mutants correlate, indicating that the partition analysis in ATPSs provides a valid descriptor (SIA signature) covering various protein features, such as structure, structural dynamics, and conformational stability.

摘要

噬菌体 T4 溶菌酶（T4 溶菌酶）和金黄色葡萄球菌核酸酶 A 的单点和双点突变体在不同的双水相系统（ATPS）中的分配行为通过溶剂相互作用分析（SIA）进行了研究。此外，还计算了这两种蛋白质模型突变体的溶剂可及表面积（SASA）。金黄色葡萄球菌核酸酶和 T4 溶菌酶突变体的计算机模拟计算和体外分析相关，表明在 ATPS 中的分配分析提供了一个有效的描述符（SIA 特征），涵盖了各种蛋白质特征，如结构、结构动力学和构象稳定性。

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