Molecular Docking

The binding mode of FLZ and Drp1 was investigated by a docking simulation using CDocker program in Discovery Studio 2018. The X-ray crystal structure of Drp1 (PDB-ID: 4H1V) was obtained from the protein data bank (http://www.rcsb.org). The protein is subjected to dehydration, hydrogenation, loop region refinement, and the binding site is selected from natural ligand in the eutectic complex. The natural ligand was prepared and then re-dock to the active site, with default parameters. The RMSD value between the docking conformation which has the highest CDocker energy and the original ligand conformation was 2.18, which was smaller than the crystal resolution of 2.3, proving the reliability of the docking method. Then, we docked FLZ into the active site of Drp1 with the same parameters.