The structure of the HIV-1 Vpu ion channel: Modelling and simulation studies

F. S. Cordes, A. Kukol, L. R. Forrest, I. T. Arkin, M. S.P. Sansom, W. B. Fischer*

*此作品的通信作者

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49 引文 斯高帕斯(Scopus)

摘要

Vpu is an 81 amino acid auxiliary protein in HIV-1 which exhibits channel activity. We used two homo-pentameric bundles with the helical transmembrane segments derived from FTIR spectroscopy in combination with a global molecular dynamics search protocol: (i) tryptophans (W) pointing into the pore, and (ii) W facing the lipids. Two equivalent bundles have been generated using a simulated annealing via a restrained molecular dynamics simulations (SA/MD) protocol. A fifth model was generated via SA/MD with all serines facing the pore. The latter model adopts a very stable structure during the 2 ns of simulation. The stability of the models with W facing the pore depends on the starting structure. A possible gating mechanism is outlined.

原文English
頁(從 - 到)291-298
頁數8
期刊Biochimica et Biophysica Acta - Biomembranes
1512
發行號2
DOIs
出版狀態Published - 6 6月 2001

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