Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/95352
Title: Initial binding of Ions to the interhelical loops of divalent ion transporter CorA : replica exchange molecular dynamics simulation study
Authors: Mu, Yuguang
Zhang, Tong
Issue Date: 2012
Source: Zhang, T., & Mu, Y. (2012). Initial binding of Ions to the interhelical loops of divalent ion transporter CorA : replica exchange molecular dynamics simulation study. PLoS ONE, 7(8).
Series/Report no.: PLoS ONE
Abstract: Crystal structures of Thermotoga maritima magnesium transporter CorA, reported in 2006, revealed its homo-pentameric constructions. However, the structure of the highly conserved extracellular interhelical loops remains unsolved, due to its high flexibility. We have explored the configurations of the loops through extensive replica exchange molecular dynamics simulations in explicit solvent model with the presence of either Co(III) Hexamine ions or Mg2+ ions. We found that there are multiple binding sites available on the interhelical loops in which the negatively charged residues, E316 and E320, are located notably close to the positively charged ions during the simulations. Our simulations resolved the distinct binding patterns of the two kinds of ions: Co(III) Hexamine ions were found to bind stronger with the loop than Mg2+ ions with binding free energy −7.3 kJ/mol lower, which is nicely consistent with the previous data. Our study provides an atomic basis description of the initial binding process of Mg2+ ions on the extracellular interhelical loops of CorA and the detailed inhibition mechanism of Co(III) Hexamine ions on CorA ions transportation.
URI: https://hdl.handle.net/10356/95352
http://hdl.handle.net/10220/9195
ISSN: 1932-6203
DOI: 10.1371/journal.pone.0043872
Rights: © 2012 The Authors.
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:SBS Journal Articles

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