ArticleJournal of chemical theory and computation2017
Free Energy Calculations of Microcin J25 Variants Binding to the FhuA Receptor.
Article in Journal of chemical theory and computation, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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Who cites it
10 citing papers in PubMed.
- In silico design of foldable lasso peptides.Biophysical journal · 2025Article
- Lasso Peptides: Exploring the Folding Landscape of Nature's Smallest Interlocked Motifs.Journal of the American Chemical Society · 2024Article
- Alchemical Free Energy Calculations on Membrane-Associated Proteins.Journal of chemical theory and computation · 2023Review
- LassoHTP: A High-Throughput Computational Tool for Lasso Peptide Structure Construction and Modeling.Journal of chemical information and modeling · 2023Article
- First Principles Calculation of Protein-Protein Dimer Affinities of ALS-Associated SOD1 Mutants.Frontiers in molecular biosciences · 2022Article
- Thermodynamics and Kinetics of Drug-Target Binding by Molecular Simulation.Chemical reviews · 2020Review
- Ib-M6 Antimicrobial Peptide: Antibacterial Activity against Clinical Isolates ofAntibiotics (Basel, Switzerland) · 2020Article
- Systematic Mutagenesis of Oncocin Reveals Enhanced Activity and Insights into the Mechanisms of Antimicrobial Activity.Molecular systems design & engineering · 2018Article
- Multispecies activity screening of microcin J25 mutants yields antimicrobials with increased specificity toward pathogenic Salmonella species relative to human commensal Escherichia coli.Biotechnology and bioengineering · 2018Article
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Authors and funding
2 authors.
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Abstract
Computer simulations were performed to study the antimicrobial peptide microcin J25 (MJ25), a 21-mer peptide with an unusual lasso structure and high activity against Gram-negative bacteria. MJ25 has intracellular targets. The initial step of MJ25 acquisition in bacterial cells is binding to the outer-membrane receptor FhuA. Molecular dynamics simulations were implemented to study the binding mechanism of MJ25 to FhuA and to search for important binding residues. The absolute binding free energy calculated from combined free energy perturbation and thermodynamic integration methods agrees well with experimental data. In addition, computational mutation analysis revealed that His5 is the key residue responsible for MJ25 and FhuA association. We found that the number of hydrogen bonds is essential for binding of MJ25 to FhuA. This atomistic, quantitative insight sheds light on the mechanism of action of MJ25 and may pave a path for designing active MJ25 analogues.
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