2.7 Molecular docking calculations with Surflex-Dock
NerA was docked on each one of the target ligands (ethyl (E)/(Z)-2-acetylhept-2-enoate) using the Surflex-Dock module of Sybyl-X 2.0 program and visualized with PyMOL. All docking calculations were set to equal parameters (10 poses each), only using the highest ranked pose by Surflex-Dock.