Computational Study of Network and Type-I Functional Divergence in Alcohol Dehydrogenase Enzymes Across Species Using Molecular Dynamics Simulation.

IF 4.8 2区 生物学 Q1 BIOCHEMISTRY & MOLECULAR BIOLOGY
Biomolecules Pub Date : 2024-11-19 DOI:10.3390/biom14111473
Suhyun Park, Petrina Jebamani, Yeon Gyo Seo, Sangwook Wu
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引用次数: 0

Abstract

Alcohol dehydrogenases (ADHs) are critical enzymes involved in the oxidation of alcohols, contributing to various metabolic pathways across organisms. This study investigates type I functional divergence within three ADH1 families: Saccharomyces cerevisiae (PDB ID: 4W6Z), Gadus morhua (PDB ID: 1CDO), and Homo sapiens (PDB ID: 1HDX). Understanding the molecular evolution and mechanisms underlying functional divergence of ADHs is essential for comprehending their adaptive significance. For this purpose, we performed a computational analysis that included structural characterization of ADHs through three-dimensional modeling, site-specific analysis to evaluate selective pressures and evolutionary constraints, and network analysis to elucidate relationships between structural features and functional divergence. Our findings indicate substantial variations in evolutionary and structural adaptations among the ADH families.

利用分子动力学模拟计算研究不同物种酒精脱氢酶的网络和 I 型功能差异。
醇脱氢酶(ADHs)是参与醇氧化的关键酶,有助于生物体内的各种代谢途径。本研究调查了三个 ADH1 家族的 I 型功能分化:酵母(PDB ID:4W6Z)、鳕鱼(Gadus morhua)(PDB ID:1CDO)和智人(Homo sapiens)(PDB ID:1HDX)。了解 ADHs 的分子进化和功能分化机制对于理解其适应意义至关重要。为此,我们进行了计算分析,包括通过三维建模确定 ADHs 的结构特征,通过位点特异性分析评估选择性压力和进化限制,以及通过网络分析阐明结构特征和功能差异之间的关系。我们的研究结果表明,ADH 家族之间在进化和结构适应性方面存在巨大差异。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Biomolecules
Biomolecules Biochemistry, Genetics and Molecular Biology-Molecular Biology
CiteScore
9.40
自引率
3.60%
发文量
1640
审稿时长
18.28 days
期刊介绍: Biomolecules (ISSN 2218-273X) is an international, peer-reviewed open access journal focusing on biogenic substances and their biological functions, structures, interactions with other molecules, and their microenvironment as well as biological systems. Biomolecules publishes reviews, regular research papers and short communications.  Our aim is to encourage scientists to publish their experimental and theoretical results in as much detail as possible. There is no restriction on the length of the papers. The full experimental details must be provided so that the results can be reproduced.
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