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(Left) Binding configurations of the inhibitors into different subsites of the active site gorge of AChE: subsite I (top region; red), subsite II (outside region; pink), subsite III (inside region; orange), subsite IV (bottom region; brown), and catalytic residues (green). (Right) Per-residue binding energy decomposition between the important AChE residues and (a) donepezil, (b) galanthamine, (c) erinacerin A, and (d) hericenone B.
