Publication: Domino Effect in Allosteric Signaling of Peptide Binding
Domino Effect in Allosteric Signaling of Peptide Binding
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Vargas-Rosales, P. A., & Caflisch, A. (2022). Domino Effect in Allosteric Signaling of Peptide Binding. Journal of Molecular Biology, 434(17), 167661. https://doi.org/10.1016/j.jmb.2022.167661
Abstract
Abstract
Abstract
While being a thoroughly studied model of dynamic allostery in a small protein, the pathway of signal transduction in the PDZ3 domain has not been fully determined. Here, we investigate peptide binding to the PDZ3 domain by conventional and fully data-driven analyses of molecular dynamics simulations. First, we identify isoleucine 37 as a key residue by widely used computational procedures such as cross-correlation and community network analysis. Simulations of the Ile37Ala mutant show disruption of the coordinated movements of spatia
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- Vargas-Rosales, Pablo Andrés
- Caflisch, Amedeo
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Citations
Vargas-Rosales, P. A., & Caflisch, A. (2022). Domino Effect in Allosteric Signaling of Peptide Binding. Journal of Molecular Biology, 434(17), 167661. https://doi.org/10.1016/j.jmb.2022.167661
