Issue 45, 2012
From the journal:

Physical Chemistry Chemical Physics

A peptide loop and an α-helix N-terminal serving as alternative electron hopping relays in proteins†

Boran Han,ab   Xiaohua Chen,ac   Jing Zhaoa  and  Yuxiang Bu*a  

* Corresponding authors

a School of Chemistry and Chemical Engineering, Shandong University, Jinan, P. R. China
E-mail: byx@sdu.edu.cn

b Physics School, Shandong University, Jinan, P. R. China

c Department of Chemistry, Chongqing University, Chongqing, P. R. China

Abstract

This work presents a density functional theory calculational study for clarifying that peptide loops (–[peptide]n–) including the N-terminal and the C-terminal oligopeptides and the α-helix N-terminal can serve as an intriguing kind of relay elements, as an addition to the known relay stations served by aromatic amino acids for electron hopping migration. For these protein motifs, an excess electron generally prefers to reside at the –NH3+ group in a Rydberg state for the N-terminal peptides, or at the –COOH group in a dipole-bound state for the C-terminal peptides, and at the N-terminal in a dipole-bound π*-orbital state for the peptide loops and α-helices. The electron binding ability can be effectively enhanced by elongation for the α-helix N-terminal, and by bending, twisting, and even β-turning for the peptide chains. The relay property is determined by the local dipole instead of the total dipole of the peptide chains. Although no direct experiment supports this hypothesis, a series of recent studies regarding charge hopping migration associated with the peptide chains and helices could be viewed as strong evidence. But, further studies are still needed by considering the effects from relative redox potential between the donor and acceptor sites, protein environment, and structure water molecules.

Graphical abstract: A peptide loop and an α-helix N-terminal serving as alternative electron hopping relays in proteins

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Article information

DOI
https://doi.org/10.1039/C2CP41566F
Article type
Paper
Submitted
15 May 2012
Accepted
29 Sep 2012
First published
01 Oct 2012

Phys. Chem. Chem. Phys., 2012,14, 15849-15859

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A peptide loop and an α-helix N-terminal serving as alternative electron hopping relays in proteins

B. Han, X. Chen, J. Zhao and Y. Bu, Phys. Chem. Chem. Phys., 2012, 14, 15849 DOI: 10.1039/C2CP41566F

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