ArticleNature communications2010
Drug export and allosteric coupling in a multidrug transporter revealed by molecular simulations.
Article in Nature communications, 2010. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 36 papers.
What it found
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The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
36 citing papers in PubMed.
- Efflux-Mediated Resistance inAntibiotics (Basel, Switzerland) · 2025Review
- Article
- Impact of exporter proteins and their engineering on the productivity of Corynebacterium.Applied microbiology and biotechnology · 2025Review
- Article
- Molecular insights into the determinants of substrate specificity and efflux inhibition of the RND efflux pumps AcrB and AdeB.Microbiology (Reading, England) · 2024Review
- Crystal structures of multidrug efflux transporters fromProceedings of the National Academy of Sciences of the United States of America · 2023Article
- Tripartite efflux pumps of the RND superfamily: what did we learn from computational studies?Microbiology (Reading, England) · 2023Review
- Role of Repeated Conformational Transitions in Substrate Binding of Adenylate Kinase.The journal of physical chemistry. B · 2022Article
- Structure, Assembly, and Function of Tripartite Efflux and Type 1 Secretion Systems in Gram-Negative Bacteria.Chemical reviews · 2021Review
- Antibiotic export by MexB multidrug efflux transporter is allosterically controlled by a MexA-OprM chaperone-like complex.Nature communications · 2020Article
- Article
- Chlorpromazine and Amitriptyline Are Substrates and Inhibitors of the AcrB Multidrug Efflux Pump.mBio · 2020Article
- Exploring Successful Parameter Region for Coarse-Grained Simulation of Biomolecules by Bayesian Optimization and Active Learning.Biomolecules · 2020Article
- Rotational Mechanism Model of the Bacterial VFrontiers in physiology · 2019Review
- Building a macro-mixing dual-basin Gō model using the Multistate Bennett Acceptance Ratio.Biophysics and physicobiology · 2019Article
- Chromatin remodelers couple inchworm motion with twist-defect formation to slide nucleosomal DNA.PLoS computational biology · 2018Article
- Mapping the Dynamic Functions and Structural Features of AcrB Efflux Pump Transporter Using Accelerated Molecular Dynamics Simulations.Scientific reports · 2018Article
- Multiscale molecular dynamics simulations of rotary motor proteins.Biophysical reviews · 2018Review
- Energetics and conformational pathways of functional rotation in the multidrug transporter AcrB.eLife · 2018Article
- Dynamics of Intact MexAB-OprM Efflux Pump: Focusing on the MexA-OprM Interface.Scientific reports · 2017Article
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Multidrug resistance is a serious problem in current chemotherapy. The efflux system largely responsible for resistance in Escherichia coli contains the drug transporter, AcrB. The structures of AcrB were solved in 2002 as the symmetric homo-trimer, and then in 2006 as the asymmetric homo-trimer. The latter suggested a functionally rotating mechanism. Here, by molecular simulations of the AcrB porter domain, we uncovered allosteric coupling and the drug export mechanism in the AcrB trimer. Allosteric coupling stabilized the asymmetric structure with one drug molecule bound, which validated the modelling. Drug dissociation caused a conformational change and stabilized the symmetric structure, providing a unified view of the structures reported in 2002 and 2006. A dynamic study suggested that, among the three potential driving processes, only protonation of the drug-bound protomer can drive the functional rotation and simultaneously export the drug.
Identifiers
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.