Figure 2
The FMO result for GN8 in complex with PrPC. (A) The structure of GN8 binding to the hotspot binding pocket of PrPC. GN8 is shown in pink, and the residues of the protein are coloured green. Nitrogen and oxygen atoms are coloured in blue and red, respectively. The key interactions according to FMO calculations are marked as yellow dashed lines. (B) The top-hand bar plot describes the PIEs of the significant residues in the binding pocket of PrPC, and the bottom-hand bar plot describes the PIEDA of these key interactions. The electrostatic, exchange repulsion, charge transfer and dispersion terms are coloured in yellow, green, red, and dark blue, respectively. The residues contribute to generate hydrogen bond acceptor (HBA, green), hydrogen bond donor (HBD, magenta), and hydrophobic (HY, cyan) features.
