Abstract
AbstractTo investigate whether the proton‐accepting ability of imidazole in Cu,Zn‐superoxide dismutase (SOD) was possibly modulated by Zn(II) or not, the proton affinity (Ap) of N3 in imidazole group was calculated by density functional theory (DFT) with B3LYP functional. It was found that Zn(II) attenuates the Ap, because of its electron‐withdrawing effect, while the three ligands connected with Zn(II) (residues of two His and one Asp) exert an opposite effect, owing to their electron‐donating ability. This finding suggested that the three ligands should play a role in the normal function of Cu,Zn‐SOD and should be taken into consideration in the future study.
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