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Friday 09 April 2004

Interaction of amiloride and one of its derivatives with Vpu from HIV-1: a molecular dynamics simulation.

By: Lemaitre V, Ali R, Kim CG, Watts A, Fischer WB.

FEBS Lett 2004 Apr 9;563(1-3):75-81

Vpu is an 81-residue membrane protein, with a single transmembrane segment that is encoded by HIV-1 and is involved in the enhancement of virion release via formation of an ion channel. Cyclohexamethylene amiloride (Hma) has been shown to inhibit ion channel activity. In the present 12-ns simulation study a putative binding site of Hma blockers in a pentameric model bundle built of parallel aligned helices of the first 32 residues of Vpu was found near Ser-23. Hma orientates along the channel axis with its alkyl ring pointing inside the pore, which leads to a blockage of the pore.

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