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- W1969337574 endingPage "1756" @default.
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- W1969337574 abstract "The anthrax disease is caused by the lethal toxin secreted by the bacterium Bacillus anthracis. The toxin is a protein aggregate which contains a Zn-based hydrolase called anthrax Lethal Factor (LF). In this work, we investigate the structure of its Michaelis complex with an optimized MAPKK-like substrate using several computational methods including density functional theory, molecular dynamics, and coarse grained techniques. Our calculations suggest that (i) the presence of second-shell ligands is crucial for tuning the structure, energetics, and protonation state of the metal binding site, as found in other Zn-based enzymes; (ii) the nucleophilic agent is a Zn-bound water molecule; (iii) substrate binding to the active site groove is mainly stabilized by van der Waals interactions; (iv) the bonds most likely involved in the substrate hydrolysis are only mildly polarized by the protein scaffold; and (v) part of helix α19, which is present in one solid state structure of LF (PDB: 1JKY ), assumes a coiled conformation." @default.
- W1969337574 created "2016-06-24" @default.
- W1969337574 creator A5029026743 @default.
- W1969337574 creator A5043471682 @default.
- W1969337574 creator A5055096670 @default.
- W1969337574 date "2008-09-09" @default.
- W1969337574 modified "2023-10-18" @default.
- W1969337574 title "Anthrax Lethal Factor Investigated by Molecular Simulations" @default.
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- W1969337574 doi "https://doi.org/10.1021/ct8001877" @default.
- W1969337574 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26620178" @default.
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