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  4. Molecular dynamics calculations suggest a conduction mechanism for the M2 proton channel from influenza A virus
 
research article

Molecular dynamics calculations suggest a conduction mechanism for the M2 proton channel from influenza A virus

Khurana, Ekta
•
Dal Peraro, Matteo  
•
Devane, Russell
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2009
Proceedings Of The National Academy Of Sciences Of The United States Of America (PNAS)

The M2 protein of the influenza A virus is activated by low endosomal pH and performs the essential function of proton transfer into the viral interior. The resulting decrease in pH within the virion is essential for the uncoating and further replication of the viral genetic material. The x-ray crystal [Stouffer AL, et al. (2008) Nature 451:596–599] and solution NMR [Schnell JR, Chou JJ (2008) Nature 451:591–595] structures of the transmembrane region of the M2 homo-tetrameric bundle both revealed pores with narrow constrictions at one end, leaving a question as to how protons enter the channel. His-37, which is essential for proton-gating and selective conduction of protons, lies in the pore of the crystallographic and NMR structures. Here, we explore the different protonation states of the His-37 residues of the M2 bundle in a bilayer using molecular dynamics (MD) simulations. When the His-37 residues are neutral, the protein prefers an Openout-Closedin conformation in which the channel is open to the environment on the outside of the virus but closed to the interior environment of the virus. Diffusion of protons into the channel from the outside of the virus and protonation of His-37 residues in the tetramer stabilizes an oppositely gated Closedout-Openin conformation. Thus, protons might be conducted through a transporter-like mechanism, in which the protein alternates between Openout-Closedin and Closedout-Openin conformations, and His-37 is protonated/deprotonated during each turnover. The transporter-like mechanism is consistent with the known properties of the M2 bundle, including its relatively low rate of proton flux and its strong rectifying behavior.

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Type
research article
DOI
10.1073/pnas.0811720106
Web of Science ID

WOS:000262831600022

Author(s)
Khurana, Ekta
Dal Peraro, Matteo  
Devane, Russell
Vemparala, Satyavani
Degrado, William F.
Klein, Michael L.
Date Issued

2009

Published in
Proceedings Of The National Academy Of Sciences Of The United States Of America (PNAS)
Volume

106

Issue

4

Start page

1069

End page

1074

Subjects

channel

•

transporter

•

simulations

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
UPDALPE  
Available on Infoscience
January 27, 2010
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/46186
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