Fig. 3.

Interaction energy of each amino acid residue with NPR-053 and -056.

(A) Energies between amino acid residues and NPRs were calculated using the FMO method. Interaction energies of residues located within 4.0 Å are provided. Electrostatic and charge-transfer interactions caluculated by the HF (blue); van der Waals interaction calculated by MP2 (red). (B) Binding conformation of NPR-053 and -056 were obtained from docking simulation. Human PrP^C (white tube) and compounds (red stick). Several residues exhibiting large interaction energy with the compound are represented by a stick model. For the purpose of reference, positions of the four residues largely interacting with GN8 are represented (orange).