DFT Study on Nitrite Reduction Mechanism in Copper-Containing Nitrite Reductase,Biochemistry

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DFT Study on Nitrite Reduction Mechanism in Copper-Containing Nitrite Reductase
Biochemistry ( IF 2.9 ) Pub Date : 2015-12-29 00:00:00 , DOI: 10.1021/acs.biochem.5b00542
Masami Lintuluoto ₁ , Juha M. Lintuluoto ₂

Affiliation

Dissimilatory reduction of nitrite by copper-containing nitrite reductase (CuNiR) is an important step in the geobiochemical nitrogen cycle. The proposed mechanisms for the reduction of nitrite by CuNiRs include intramolecular electron and proton transfers, and these two events are understood to couple. Proton-coupled electron transfer is one of the key processes in enzyme reactions. We investigated the geometric structure of bound nitrite and the mechanism of nitrite reduction on CuNiR using density functional theory calculations. Also, the proton transfer pathway, the key residues, and their roles in the reaction mechanism were clarified in this study. In our results, the reduction of T2 Cu site promotes the proton transfer, and the hydrogen bond network around the binding site has an important role not only to stabilize the nitrite binding but also to promote the proton transfer to nitrite.

中文翻译：

DFT研究含铜亚硝酸盐还原酶中亚硝酸盐的还原机理

含铜亚硝酸还原酶（CuNiR）异化还原亚硝酸盐是地球化学生化氮循环中的重要步骤。拟议的通过CuNiRs还原亚硝酸盐的机制包括分子内电子和质子转移，这两个事件被认为是耦合的。质子耦合电子转移是酶反应中的关键过程之一。我们使用密度泛函理论计算研究了结合亚硝酸盐的几何结构以及亚硝酸盐在CuNiR上的还原机理。此外，本研究还阐明了质子转移途径，关键残基及其在反应机理中的作用。在我们的结果中，T2 Cu位置的减少促进了质子转移，

更新日期：2015-12-29

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