Catalytic Fields as a Tool to Analyze Enzyme Reaction Mechanism Variants and Reaction Steps.

ABSTRACT: Catalytic fields representing the topology of the optimal molecular environment charge distribution that reduces the activation barrier have been used to examine alternative reaction variants and to determine the role of conserved catalytic residues for two consecutive reactions catalyzed by the same enzyme. Until now, most experimental and conventional top-down theoretical studies employing QM/MM or ONIOM methods have focused on the role of enzyme electric fields acting on broken bonds of reactants. In contrast, our bottom-up approach dealing with a small reactant and transition-state model allows the analysis of the opposite effects: how the catalytic field resulting from the charge redistribution during the enzyme reaction acts on conserved amino acid residues and contributes to the red

SUBMITTER: Kedzierski P 

PROVIDER: S-EPMC8558854 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature