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primary topic: Comprehending conformational changes in EmrE, multidrug transporter at different pH: insights from molecular dynamics simulations

Comprehending conformational changes in EmrE, multidrug transporter at different pH: insights from molecular dynamics simulations
type: AcademicArticle
type: Article
abstract: EmrE is a small multidrug resistance (SMR) pump of antiparallel topology that confers resistance to a broad range of polyaromatic cations in Escherichia coli. Atomic-level understanding of conformational changes for the selectivity of substrate and transport of a diverse array of drugs through the smallest known efflux pumps is crucial to multi-drug resistance. Therefore, the present study aims to provide insights into conformational changes during the transport through EmrE transporter at different pH. Molecular dynamics simulations have been carried out on the complete structure of EmrE in the absence of substrate. Computational analyses such as secondary structure, principal component, dynamic cross-correlation matrix, and hydrogen bond calculations have been performed. Analysis of MD trajectories in this study revealed pH-dependent interactions that influenced the structural dynamics of EmrE. Notably, at high pH, Glu14 and Tyr60 in both monomers formed electrostatic interactions, while these interactions decreased significantly at a low pH. Interestingly, a kink at helix 3 (H3) and dual open conformation of EmrE at low pH were also observed in contrast to a closed state discerned towards the periplasmic side at high pH. Significant interactions between C-terminal residues and residues at the edge of H1 & Loop1 and H3 & Loop3 were identified, suggesting their role in stabilizing the closed conformation of EmrE at the periplasmic end under high pH conditions. The present study enhances our understanding of EmrE's conformational changes, shedding light on the pH-dependent mechanisms that are likely to impact its function in multi-drug resistance.
date: 2025-04
volume: 43
issue: 7
status: peerReviewed
status: published
author list: authors
type: EPrint
type: ArticleEPrint
is part of: repository
subject: QR Microbiology

Informa UK Limited
type: Organization

J. Biomol. Struct. Dyn.
type: Collection

Balvinder Singh
type: Person
given name: Balvinder
family name: Singh

Stanzin Chosyang
type: Person
given name: Stanzin
family name: Chosyang

Preeti Arya
type: Person
given name: Preeti
family name: Arya

Manpreet Kaur
type: Person
given name: Manpreet
family name: Kaur

HTML Summary of #3369 Comprehending conformational changes in EmrE, multidrug transporter at different pH: insights from molecular dynamics simulations
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primary topic: Comprehending conformational changes in EmrE, multidrug transporter at different pH: insights from molecular dynamics simulations

QR Microbiology
type: Concept