MM-PBSA energy decomposition of AChE/BuChE–compound 2 complexes^a.

Residue	Interaction energy (kcal mol−1) AChE–compound 2	Residue	Interaction energy (kcal mol−1) BuChE–compound 2
Tyr72 a	0.20	Asn68	0.08
Asp74a	−0.17	Ile69	−0.54
Thr75	1.23	Asp70 a	1.15
Thr83	0.04	Ser79	−0.49
Trp86 e	−0.68	Trp82 e	−1̲._0̲2̲
Asn87	−0.41	Gly116 d	−1̲._3̲0̲
Pro88	−0.48	Gly117d	−0.78
Gly121 d	−0.27	Gln119	−0.19
Gly122d	−0.30	Thr120	−1̲._8̲1̲
Tyr124 a	−0.61	Ser198c	−0.39
Ser125	0.02	Ala199d	−0.10
Glu202e	10.7	Leu286b	−0.16
Ser203c	−0.96	Ser287	0.86
Ala204d	−0.29	Val288b	−0.21
Leu289	−0.56	Glu325c	1.41
Phe295b	0.14	Ala328	0.22
Phe297 b	−1̲._5̲5̲	Phe329	−0.79
Glu334c	4.44	Tyr332 a	−1̲._5̲5̲
Tyr337	0.83	Trp430	−0.53
Phe338b	−0.73	His438 c	3.10
Tyr341 a	−1̲._0̲3̲
His447 c	1.59
Gly448	−0.85
Trp286 a	0.07
Gly126	−0.65
Tyr449	−0.45
Trp439	−0.50
Interaction energy <−1.00 kcal mol−1 within 3 Å	−2.58	Interaction energy <−1.00 kcal mol−1 within 3 Å	−5.68

^aPAS residues.

^bAcyl pocket residues.

^cCatalytic triad residues.

^dOxyanion hole (OH) residues.

^eCholine binding site residues; the residue interaction energy <−1.00 kcal mol⁻¹ are underlined.