Analyzing the effect of the protein environment on the active site, we observed that the protein provides greater favorable interactions to the active site in a Mg²⁺ solution, whereas Mn²⁺ results in a comparatively less stabilized catalytic pocket. Despite this, our kinetic and thermodynamic analyses indicate that the catalytic reaction is more favorable in the presence of Mn²⁺, as reflected by the reaction energy values: -1.61 kcal/mol for Mg²⁺ and -3.65 kcal/mol for Mn²⁺. Additionally, the activation energy barrier was lower for Mn²⁺, indicating that Mn²⁺ facilitates a more efficient reaction pathway, which is also observed by the differences in inter-molecular interactions and electric fields around the active site with the two different cations.