Rong Shen, Guangchao Zuo, Wanlin Guo
The International Conference on Computational & Experimental Engineering and Sciences, Vol.18, No.4, pp. 113-114, 2011, DOI:10.3970/icces.2011.018.113
Abstract The NaK channel from Bacillus cereus, with properties of Na+ and K+ permeability and Ca2+ blockage, is the first structure of cation channels without high selectivity to K+ ion. Here, we investigate the mechanism for non-selective ion conduction in NaK channel by systematical molecular dynamics simulations. It is shown that K+ ions prefer to bind within the sites formed by two adjacent planes of oxygen atoms from the selectivity filter, while Na+ ions are inclined to bind to a single plane of four oxygen atoms. Meanwhile, we find four small grottos connecting with the vestibule… More >