Identifying Residues That Cause pH-Dependent Reduction Potentials

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• 作者：B. Scott Perrin ; Jr. ; Toshiko Ichiye
• 刊名：Biochemistry
• 出版年：2013
• 出版时间：May 7, 2013
• 年：2013
• 卷：52
• 期：18
• 页码：3022-3024
• 全文大小：172K
• 年卷期：v.52,no.18(May 7, 2013)
• ISSN：1520-4995

文摘

The pH dependence of the reduction potential E掳 for a metalloprotein indicates that the protonation state of at least one residue near the redox site changes and may be important for its activity. The responsible residue is usually identified by site-specific mutagenesis, which may be time-consuming. Here, the titration of E掳 for Chromatium vinosum high-potential iron鈥搒ulfur protein is predicted to be in good agreement with experiment using density functional theory and Poisson鈥揃oltzmann calculations if only the sole histidine undergoes changes in protonation. The implementation of this approach into CHARMMing, a user-friendly web-based portal, allows users to identify residues in other proteins causing similar pH dependence.