| Substituent Effect on Proton Affinity of Imidazole in Cu,Zn-Superoxide Dismutase |
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| 作者姓名： | 纪洪芳 张红雨 |
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| 作者单位： | Shandong Provincial Research Center for Bioinformatic Engineering and Technique at Center for Advanced Study,Shandong University of Technology, Zibo, Shandong 255049, China |
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| 基金项目： | 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）. |
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| 摘 要： | 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.
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| 关 键 词： | 质子亲和力 咪唑 铜，锌-超氧岐化酶 密度泛函理论 取代作用 |
| 收稿时间： | 2005-07-14 |
| 修稿时间： | 2005-07-142006-02-14 |
Substituent Effect on Proton Affinity of Imidazole in Cu,Zn-Superoxide Dismutase |
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| JI Hong-Fang,ZHANG Hong-Yu.Substituent Effect on Proton Affinity of Imidazole in Cu,Zn-Superoxide Dismutase[J].Chinese Journal of Chemistry,2006,24(6):822-824. |
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| Authors: | JI Hong-Fang ZHANG Hong-Yu |
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| Abstract: | 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 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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| Keywords: | Cu Zn-superoxide dismutase proton affinity density functional theory substituent effect |
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