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Molecular dynamics simulations of Na+ and leucine transport by LeuT

Chen, Rong; Chung, Shin-Ho

Description

Molecular dynamics simulations are used to gain insight into the binding of Na+ and leucine substrate to the bacterial amino acid transporter LeuT, focusing on the crystal structures of LeuT in the outward-open and inward-open states. For both conformations of LeuT, a third Na+ binding site involving Glu290 in addition to the two sites identified from the crystal structures is observed. Once the negative charge from Glu290 in the inward-open LeuT is removed, the ion bound to the third site is...[Show more]

dc.contributor.authorChen, Rong
dc.contributor.authorChung, Shin-Ho
dc.date.accessioned2016-02-24T22:40:50Z
dc.identifier.issn0006-291X
dc.identifier.urihttp://hdl.handle.net/1885/98463
dc.description.abstractMolecular dynamics simulations are used to gain insight into the binding of Na+ and leucine substrate to the bacterial amino acid transporter LeuT, focusing on the crystal structures of LeuT in the outward-open and inward-open states. For both conformations of LeuT, a third Na+ binding site involving Glu290 in addition to the two sites identified from the crystal structures is observed. Once the negative charge from Glu290 in the inward-open LeuT is removed, the ion bound to the third site is ejected from LeuT rapidly, suggesting that the protonation state of Glu290 regulates Na+ binding and release. In Cl--dependent transporters where Glu290 is replaced by a neutral serine, a Cl- ion would be required to replace the role of Glu290. Thus, the simulations provide insights into understanding Na+ and substrate transport as well as Cl--independence of LeuT.
dc.publisherAcademic Press
dc.sourceBiochemical and Biophysical Research Communications
dc.titleMolecular dynamics simulations of Na+ and leucine transport by LeuT
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume464
dc.date.issued2015
local.identifier.absfor060199 - Biochemistry and Cell Biology not elsewhere classified
local.identifier.ariespublicationU3488905xPUB5451
local.type.statusPublished Version
local.contributor.affiliationChen, Rong, College of Medicine, Biology and Environment, ANU
local.contributor.affiliationChung, Shin-Ho, College of Medicine, Biology and Environment, ANU
local.description.embargo2037-12-31
local.bibliographicCitation.issue1
local.bibliographicCitation.startpage281
local.bibliographicCitation.lastpage285
local.identifier.doi10.1016/j.bbrc.2015.06.143
dc.date.updated2016-02-24T10:07:15Z
local.identifier.scopusID2-s2.0-84937641689
CollectionsANU Research Publications

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