期刊
FEBS LETTERS
卷 563, 期 1-3, 页码 75-81出版社
WILEY
DOI: 10.1016/S0014-5793(04)00251-0
关键词
dynamics simulation; drug-protein interaction
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. (C) 2004 Published by Elsevier B.V. on behalf of the Federation of European Biochemical Societies.
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