title: Dependence of positive binding energies on side chains--a theoretical prediction on the origin of regular ordering for the amino acid residues in the selectivity filter.
abstract: The side-chain effects of metalated and protonated dipeptides, including GGH(+)M(+), GAH(+)M(+), AGH(+)M(+), AAH(+)M(+), GWH(+)M(+), GSH(+)M(+), GTH(+)M(+), GFH(+)M(+), GYH(+)M(+), and GVH(+)M(+) (G = glycine, A = alanine, W = tryptophan, S = serine, T = threonine, F = phenylalanine, and V = valine; M = Li, Na, and K), are theoretically explored in this paper on their positive binding energies (PBEs), which are derived from interactions of M+ with the carboxyl oxygen(s). The B3LYP/6-311++G(**)// B3LYP/6-31G(*) calculations suggest that the PBEs of dipeptides with side chain(s) are much smaller than those with no side chain (GGH(+)M(+)). Generally, larger side chains and smaller M(+) radii would lead to fewer PBEs for the M(+) involved systems. On the basis of the direct dependence of PBE on the electrostatic repulsion between two kinds of cations (H(+) and M(+)) in these dipeptide models, it could be reasonably expected that the side-chain effect on the electrostatic repulsion and consequently on the PBEs could offer one good insight, on a chemical-physical basis, into the origin of regular ordering of the amino acids when they form a filter in the K(+) channel protein (MacKinnon, et al. Science 1998, 280, 106).
authors.affiliation: School of Chemistry and Chemical Engineering, University of Jinan, Jinan, 250022, People's Republic of China. xhm_aihq@ujn.edu.cn
authors.forename: Hongqi
authors.initials: H
authors.lastname: Ai
authors.forename: Chong
authors.initials: C
authors.lastname: Zhang
authors.forename: Yun
authors.initials: Y
authors.lastname: Li
authors.forename: Liang
authors.initials: L
authors.lastname: Zhang
authors.forename: Fang
authors.initials: F
authors.lastname: Li
mesh_terms: D000596:Amino Acids / Q000737:chemistry*; D001665:Binding Sites; D008958:Models, Molecular; D015394:Molecular Structure; D055672:Static Electricity
chemical_list: D000596:Amino Acids