Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.11851/6747
Title: Free Energy Simulations of Ligand Binding to the Aspartate Transporter Glt(Ph)
Authors: Heinzelmann, Germano
Baştuğ, Turgut
Kuyucak, Serdar
Keywords: [No Keywords]
Issue Date: 2011
Publisher: Cell Press
Abstract: Glutamate/Aspartate transporters cotransport three Na+ and one H+ ions with the substrate and countertransport one K ion. The binding sites for the substrate and two Na+ ions have been observed in the crystal structure of the archeal homolog Glt(Ph), while the binding site for the third Na+ ion has been proposed from computational studies and confirmed by experiments. Here we perform detailed free energy simulations of Glt(Ph), giving a comprehensive characterization of the substrate and ion binding sites, and calculating their binding free energies in various configurations. Our results show unequivocally that the substrate binds after the binding of two Na+ ions. They also shed light into Asp/Glu selectivity of Glt(Ph), which is not observed in eukaryotic glutamate transporters.
URI: https://doi.org/10.1016/j.bpj.2011.10.010
https://hdl.handle.net/20.500.11851/6747
ISSN: 0006-3495
1542-0086
Appears in Collections:Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü / Department of Material Science & Nanotechnology Engineering
PubMed İndeksli Yayınlar Koleksiyonu / PubMed Indexed Publications Collection
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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