To 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 N^3 in imidazole group was calculated by ...To 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 N^3 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.展开更多
基金Project supported by the National Basic Research Program of China （No.2003CB 114400） and the National Natural Science Foundation of China （Nos. 30100035 and 30570383）.
文摘To 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 N^3 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.
