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| Open AccessZinc-binding to the cytoplasmic PAS domain regulates the essential WalK histidine kinase of Staphylococcus aureus
WalKR is an essential two-component regulator that controls peptidoglycan synthesis in the human pathogen Staphylococcus aureus. Here, the authors provide biochemical, structural, and functional evidence supporting that the binding of a zinc ion inhibits autophosphorylation and thus alters WalKR regulatory activity.
- Ian R. Monk
- , Nausad Shaikh
- & Timothy P. Stinear
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| Open AccessThe ligand binding mechanism to purine nucleoside phosphorylase elucidated via molecular dynamics and machine learning
Understanding the dynamics of enzyme-substrate complexation provides an insight into potential drugs, but intermediate states are difficult to observe experimentally. Here, the authors use simulations and machine learning to analyse the binding of transition state inhibitors to purine nucleoside phosphorylase.
- Sergio Decherchi
- , Anna Berteotti
- & Andrea Cavalli