. 2022 Nov 23;5:1283. doi: 10.1038/s42003-022-04121-1

Table 2.

MM/GBSA per residue decomposition.

VMAT2 state	Ligand state	Main contributors to favorable binding enthalpy^a
VMAT2_CYT	RSP_deprot	I396, L229, V233, F335, Y342
	(R)-RSP⁺	Y342, L37, M205, I396, A338, S339
	(S)-RSP⁺	V233, Y342, L229, F430, I396, F335, L226, T38, A230
	TBZ_deprot	M311, F136, F450, G133, A315, I318, P438, V132
	(R)-TBZ⁺	E313, Y342, F335, A338, V233, S339, A230
	(S)-TBZ⁺	Y342
	(R)-SMT⁺	E313, N389, K139, Y434, L316, V392, F430
	(S)-SMT⁺	E313, Y434, P238, L331, P317, V233, Q143, P237, F430, F335, L316, K139
	ZPS_deprot	F136, P314, A315, I318, F450, M311, V132, N129, P438, Y434
	ZPS⁺	F136, M311, F450, P314, A315, I318, A445
VMAT2_LUM	RSP_deprot	K328, Y434, N306, V233, T38, L37, I309, W329, F430
	(R)-RSP⁺	L226, F430, A230, L229, F335, G397, Y342, F394, V233, M205, N34, M404
	(S)-RSP⁺	F335, V233, I309, L331, L229
	TBZ_deprot	P317, F390, Y342, F335, M320, A338, L316, M321
	(R)-TBZ⁺	I309, F335, L316, P317, A310
	(S)-TBZ⁺	F335, L234, I309
	(R)-SMT⁺	D400, P314, Y342, A310, L343, T346, N306, F136, I309, G397, P438, A230
	(S)-SMT⁺	E313, Y342, N389, G393, I309, I396, I368, V392, F390
	ZPS_deprot	F335, L331, V233, L336, P317, G332
	ZPS⁺	V233, Y342, A230, I309, I396, L226, Y434, D400

^aVMAT2 residues with decomposed MM/GBSA energy contributions more favorable than cut-off of −1.0 kcal/mol sorted in ascending order, i.e., the top contributor is listed first.