Figure 11.

Snapshot structure of protein–ligand complexes at a time point of 100 ns. (a) presents an original PDB structure 1C13 (emodin), (b) emodin, (c) ellagic acid and (d) bikaverin. Only key interacting residues and the closest water molecules are shown for clarity. The orange dots represent negatively charged residues, violet dots represent the positively charged residues, green dots represent the hydrophobic regions, blue dots represent polar regions, and grey dots represent the water molecule.