Fig 6. Ligand interaction diagrams of luteolin (a) and the three candidate compounds (b, c, d) with the E6 pocket residues.

For each ligand, the involving hydrogen bonds and its occupancy are highlighted. Additionally, the interaction structures at the beginning (0 ns) and the end (50 ns) of the MD production are presented. As shown in 2D diagrams, C58 was predicted as a deprotonated cysteine by PROPKA.