Fig. 7.

(A) Protein (blue) and ligand (red) root mean square of the CYP121A1-8g and 8h complexes (B) Illustration of protein interactions with the ligand. The red column means ionic bond, green column a hydrogen bond, blue column water bridges, and a purple column a hydrophobic bond. The stacked bar charts are normalised over the course of the trajectory: for example, a value of 0.5 suggests that for 50% of the simulation time, the specific interaction is maintained (C) A schematic of detailed ligand atom interactions with the protein residues. Interactions that occur >30.0% of the simulation time in the selected trajectory (0.00 through 50.05 nsec), are shown (note: it is possible to have interactions with >100% as some residues may have multiple interactions of a single type with the same ligand atom e.g. the ARG side chain has four H-bond donors that can all hydrogen-bond to a single H-bond acceptor).