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Ion-dynamics in hepatitis C virus p7 helical transmembrane domains: a molecular dynamics simulation study

Viral proteins assemble into homopolymers in the infected cells and have a role as diffusion-amplifier for ions across subcellular membranes. The homopolymer of hepatitis C virus, protein p7 of strain 1a, which is known to form channels, is used to investigate the dynamics of physiological relevant...

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Hauptverfasser: Wang, Yi-Ting (VerfasserIn) , Schilling, Roman (VerfasserIn) , Fink, Rainer (VerfasserIn) , Fischer, Wolfgang B. (VerfasserIn)
Dokumenttyp: Article (Journal)
Sprache:Englisch
Veröffentlicht: 16 June 2014
In: Biophysical chemistry
Year: 2014, Jahrgang: 192, Pages: 33-40
ISSN:1873-4200
DOI:10.1016/j.bpc.2014.06.001
Online-Zugang:Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1016/j.bpc.2014.06.001
Verlag, lizenzpflichtig, Volltext: http://www.sciencedirect.com/science/article/pii/S0301462214000702
Volltext
Verfasserangaben:Yi-Ting Wang, Roman Schilling, Rainer H.A. Fink, Wolfgang B. Fischer
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Zusammenfassung:Viral proteins assemble into homopolymers in the infected cells and have a role as diffusion-amplifier for ions across subcellular membranes. The homopolymer of hepatitis C virus, protein p7 of strain 1a, which is known to form channels, is used to investigate the dynamics of physiological relevant ions, Na+, K+, Cl− and Ca2+ in the vicinity of the protein bundle. The protein bundle is generated by a combination of docking approach and molecular dynamics (MD) simulations. Ion dynamics are recorded during multiple 200ns MD simulations of 1M solutions. His-17 is found to point into the lumen of the pore. Protonation of this residue allows Cl-ions to enter the pore while in its unprotonated state Ca-ions are found within the pore as well. Applied voltage identifies large Cl-ion currents from the site of the loop passing through the pore. Rectification of the current of the Cl-ions is observed.
Beschreibung:Gesehen am 03.09.2020
Beschreibung:Online Resource
ISSN:1873-4200
DOI:10.1016/j.bpc.2014.06.001

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