Initial binding of ions to the interhelical loops of divalent ion transporter CorA: replica exchange molecular dynamics simulation study.

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 th...

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Autores principales:	Tong Zhang, Yuguang Mu
Formato:	article
Lenguaje:	EN
Publicado:	Public Library of Science (PLoS) 2012
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/532c9a0697f6406694a3de6af4774614
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spelling	oai:doaj.org-article:532c9a0697f6406694a3de6af47746142021-11-18T07:07:03ZInitial binding of ions to the interhelical loops of divalent ion transporter CorA: replica exchange molecular dynamics simulation study.1932-620310.1371/journal.pone.0043872https://doaj.org/article/532c9a0697f6406694a3de6af47746142012-01-01T00:00:00Zhttps://www.ncbi.nlm.nih.gov/pmc/articles/pmid/22952795/?tool=EBIhttps://doaj.org/toc/1932-6203Crystal 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 Mg(2+) 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 Mg(2+) 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 Mg(2+) ions on the extracellular interhelical loops of CorA and the detailed inhibition mechanism of Co(III) Hexamine ions on CorA ions transportation.Tong ZhangTong ZhangYuguang MuPublic Library of Science (PLoS)articleMedicineRScienceQENPLoS ONE, Vol 7, Iss 8, p e43872 (2012)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Tong Zhang Tong Zhang Yuguang Mu Initial binding of ions to the interhelical loops of divalent ion transporter CorA: replica exchange molecular dynamics simulation study.
description	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 Mg(2+) 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 Mg(2+) 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 Mg(2+) ions on the extracellular interhelical loops of CorA and the detailed inhibition mechanism of Co(III) Hexamine ions on CorA ions transportation.
format	article
author	Tong Zhang Tong Zhang Yuguang Mu
author_facet	Tong Zhang Tong Zhang Yuguang Mu
author_sort	Tong Zhang
title	Initial binding of ions to the interhelical loops of divalent ion transporter CorA: replica exchange molecular dynamics simulation study.
title_short	Initial binding of ions to the interhelical loops of divalent ion transporter CorA: replica exchange molecular dynamics simulation study.
title_full	Initial binding of ions to the interhelical loops of divalent ion transporter CorA: replica exchange molecular dynamics simulation study.
title_fullStr	Initial binding of ions to the interhelical loops of divalent ion transporter CorA: replica exchange molecular dynamics simulation study.
title_full_unstemmed	Initial binding of ions to the interhelical loops of divalent ion transporter CorA: replica exchange molecular dynamics simulation study.
title_sort	initial binding of ions to the interhelical loops of divalent ion transporter cora: replica exchange molecular dynamics simulation study.
publisher	Public Library of Science (PLoS)
publishDate	2012
url	https://doaj.org/article/532c9a0697f6406694a3de6af4774614
work_keys_str_mv	AT tongzhang initialbindingofionstotheinterhelicalloopsofdivalentiontransportercorareplicaexchangemoleculardynamicssimulationstudy AT tongzhang initialbindingofionstotheinterhelicalloopsofdivalentiontransportercorareplicaexchangemoleculardynamicssimulationstudy AT yuguangmu initialbindingofionstotheinterhelicalloopsofdivalentiontransportercorareplicaexchangemoleculardynamicssimulationstudy
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Initial binding of ions to the interhelical loops of divalent ion transporter CorA: replica exchange molecular dynamics simulation study.

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