FIG 6.

Ligand atoms and protein residue contacts observed in the MD simulations. Analysis of the significance of the observed contacts of hFKBP12, AfFKBP12, and McFKBP12 bound to FK506 (A) or APX879 (B). Z-score graphs: black squares represent Z-scores of McFKBP12 contacts minus hFKBP12 contacts, while red diamonds represent AfFKBP12 contacts minus hFKBP12 contacts. More significant contacts for the fungal proteins (Δ Z-score >1) are labeled in black while contacts more significant for the human protein (Δ Z-score <1) are labeled in orange. Significant contact differences between AfFKBP12 and McFKBP12 are labeled green. (Left side) Stick and sphere representation of FK506 (A) and APX879 (B) colored according to the atom type. Atoms making more significant contacts to hFKBP12 (orange labels), the fungal proteins (black labels), and differences between the fungal AfFKBP12 and McFKBP12 (green labels) are circled using the same coloring scheme. (Right side) Residues of hFKBP12 (magenta), AfFKBP12 (gray), and McFKBP12 (cyan) making more significant interactions to the ligand (orange labels for hFKBP12, black labels for fungal proteins, and green labels between the fungal AfFKBP12 and McFKBP12) are shown in stick format on the protein structures.