P-D9\u2003Human Thioesterase 8 and HIV-1 Nef interaction

HIV-1 Nef interacts with several cellular partners, among which the human thioesterase 8 (Acot8). This interaction might modulate lipid composition in membrane rafts during HIV-1 infection. The regions involved in the interaction were experimentally characterized on Nef but not much is known for Acot8. Indeed, the lack of structural information for Acot8 hampers a deep characterization of the putative interaction regions. This calls for in silico calculations and analysis. In this work we modelled the Acot8 structure in order to identify the aminoacids putatively involved in the interaction with Nef. The predictions were then validated by in vitro assays. Starting from modelling, protein-protein docking combined with molecular dynamics simulations on the Nef-Acot8 complex, we characterized the putative contact regions between the 2 proteins. Our calculations allowed the identification of 2 putative regions on Acot8 that may interact with Nef. Moreover, they show a high charge complementarity with Nef surface