Molecular docking results from the virtual screening of the productive conformational state of TcSIR2rp1.

<p>(A) Anacardic acid best-ranked docking pose in the TcSIR2rp1 productive form. (B) Aculeatin D best-ranked docking pose in the TcSIR2rp1 productive form. (C) 16-acetoxy-11-hydroxyoctadeca-17-ene-12,14-diynylethanoate best-ranked docking pose in the TcSIR2rp1 productive form. (D) Vismione D best-ranked docking pose in the TcSIR2rp1 productive form. Protein structures are represented as dark pink ribbons. Amino acids participating in protein-ligand interactions are indicated bylight gray sticks. Ligands are represented in capped sticks and are colored in orange. GRID surface are also reported in the active site pockets and are colored as yellow, blue and red to highlight the hydrophobic, electron-donor and electron-acceptor properties, respectively.