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

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: (PDB ID: 4W6Z), (PDB ID: 1CDO), and (PDB ID: 1HDX). Understanding th...

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Bibliographic Details
Published in:Biomolecules (Basel, Switzerland) Switzerland), 2024-11, Vol.14 (11), p.1473
Main Authors: Park, Suhyun, Jebamani, Petrina, Seo, Yeon Gyo, Wu, Sangwook
Format: Article
Language:English
Subjects:
Adaptation
Adaptiveness
Alcohol
Alcohol dehydrogenase
Alcohol Dehydrogenase - chemistry
Alcohol Dehydrogenase - genetics
Alcohol Dehydrogenase - metabolism
alcohol dehydrogenases (ADH)
Alcohols
Amino acids
Analysis
Computer applications
Dehydrogenases
Divergence
Diversification
Enzymes
Ethanol
Evolution
Evolution, Molecular
Genes
Genetic aspects
Humans
Metabolic pathways
Metabolism
Methods
Molecular dynamics
Molecular Dynamics Simulation
Molecular evolution
network theory
Phylogenetics
posterior probability
Proteins
Saccharomyces cerevisiae - enzymology
Saccharomyces cerevisiae - genetics
Saccharomyces cerevisiae Proteins - chemistry
Saccharomyces cerevisiae Proteins - genetics
Saccharomyces cerevisiae Proteins - metabolism
Simulation
Structure-function relationships
type-I functional divergence
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Summary: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: (PDB ID: 4W6Z), (PDB ID: 1CDO), and (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.
ISSN:2218-273X
2218-273X
DOI:10.3390/biom14111473