Figure 4.

Upper panel: Details of compound 6 in the binding pocket of the hAChE (A), hLOX-5 (B), hBACE-1 (C), and σ₁R (D). Compound 6 is shown as atom-coloured sticks-and-balls (C, grey, N, blue, O, red) while the side chains of proteins residues mainly interacting with 6 are depicted as coloured sticks and labelled. Hydrogen bonds are shown as black broken lines. Hydrogen atoms, water molecules, ions, and counterions are omitted for clarity. Lower panel: Per-residue binding free energy decomposition of the main involved amino acids of the complex between 6 with hAChE (E), hLOX-5 (F), hBACE-1 (G) and σ₁R (H).