Article
Constant-pH MD simulations of the protonation-triggered conformational switching in diphtheria toxin translocation domain.
Biophysical journal - 17 Dec 2024
Oliveira Nuno F B, Ladokhin Alexey S, Machuqueiro Miguel
Abstract excerpt
Protonation of key residues in the diphtheria toxin translocation (T)-domain triggered by endosomal acidification is critical for inducing a series of conformational transitions critical for the cellular entry of the toxin. Previous experiments revealed the importance of histidine residues in modulating pH-dependent transitions. They suggested the presence of a "safety latch" preventing premature refolding of the...
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