Electrostatic effects of charge perturbations introduced by metal oxidation in proteins. A theoretical analysis

Abstract

A macroscopic dielectric model for the interactions between charges in proteins is used to calculate the changes in His residue pKa values induced in azurin by oxidation of the copper. The calculated results agree with nuclear magnetic resonance experiments to within the uncertainty associated with the measurements. It is found that a large apparent dielectric constant can describe the interaction between two protein groups, even if the shortest path between them is through the protein, which is assumed to have a low dielectric constant.