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Effect of Salts on the Conformational Dynamics of the Cytochrome P450 OleP.

Maria Laura De SciscioAlessandro Nicola NardiGiacomo ParisiGiovanni BulfaroAntonella CostanzoElena GugoleCécile ExertierIda FredaCarmelinda SavinoBeatrice ValloneLinda Celeste MontemiglioMarco D'Abramo
Published in: Molecules (Basel, Switzerland) (2023)
Cytochrome P450 OleP catalytic activity is strongly influenced by its structural dynamic conformational behavior. Here, we combine equilibrium-binding experiments with all-atom molecular dynamics simulations to clarify how different environments affect OleP conformational equilibrium between the open and the closed-catalytic competent-forms. Our data clearly show that at high-ionic strength conditions, the closed form is favored, and, very interestingly, different mechanisms, depending on the chemistry of the cations, can be used to rationalize such an effect.
Keyphrases
  • molecular dynamics simulations
  • ionic liquid
  • molecular docking
  • molecular dynamics
  • minimally invasive
  • electronic health record
  • binding protein
  • single molecule