Storage of an excess proton in the hydrogen-bonded network of the D-pathway of cytochrome c oxidase:: Identification of a protonated water cluster
Storage of an excess proton in the hydrogen-bonded network of the D-pathway of cytochrome c oxidase:: Identification of a protonated water cluster
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DOI：
10.1021/ja067360s
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发表时间：
2007-03-14
影响因子：
15
通讯作者：
Voth, Gregory A.
中科院分区：
文献类型：
--
作者：
Xu, Jiancong;Sharpe, Martyn A.;Voth, Gregory A.
通过研究细胞色素c氧化酶（CcO）D通道内的质子化水/羟基团簇，进一步阐明了CcO D通道中质子传递的机制。采用第二代多态经验价键（MS-EVB 2）模型，基于高分辨X射线结构，模拟了过剩质子与通道环境的相互作用.我们的研究结果表明，一个氢键网络，由三个侧链和两个骨干基团（S197，S200，S201，F108）包围的约5个水分子参与的存储和转运过剩的质子到细胞外侧的CcO。
The mechanism of proton transport in the D-pathway of cytochrome c oxidase (CcO) is further elucidated through examining a protonated water/hydroxyl cluster inside the channel. The second generation multi-state empirical valence bond (MS-EVB2) model was employed in a molecular dynamics study based on a high-resolution X-ray structure to simulate the interaction of the excess proton with the channel environment. Our results indicate that a hydrogen-bonded network consisting of about 5 water molecules surrounded by three side chains and two backbone groups (S197, S200, S201, F108) is involved in storage and translocation of an excess proton to the extracellular side of CcO.