Table 2.

Average values and standard deviations of the geometric features defined in Fig. 3 together with the average number of hydrogen bonds between propranolol and E216 for the different MD-simulations at the initial and final stages of the inversion and mutation processes defined in Fig. 1

Simulations	Propranolol	CYP2D6	Average H-bonds	NB-C5 distance (Å)	F120 Cξ–C5–V370Cβ angle (deg)
e	R-propranolol	WT	2.2	4.7 ± 0.3	90 ± 6
f			2.2	5.4 ± 0.4	111 ± 9
g	S-propranolol	WT	2.4	4.7 ± 0.3	92 ± 5
h			2.6	4.5 ± 0.3	87 ± 4
i	R-propranolol	F483A	2.1	8.3 ± 0.5	159 ± 10
j			2.4	8.0 ± 1.9	138 ± 27
k	S-propranolol	F483A	2.7	10.5 ± 0.7	117 ± 12
l			2.1	8.6 ± 1.8	134 ± 23
q	R-propranolol	WT	2.4	6.6 ± 0.5	157 ± 13
r			2.2	4.8 ± 0.3	103 ± 6
s	S-propranolol	WT	1.5	4.6 ± 0.3	88 ± 5
t			2.2	4.8 ± 0.3	83 ± 4
u	R-propranolol	F483A	2.5	4.9 ± 0.6	104 ± 11
v			2.5	5.2 ± 0.7	101 ± 21
w	S-propranolol	F483A	1.7	5.0 ± 0.5	90 ± 6
x			1.7	4.9 ± 0.4	89 ± 5

The results belonging to approach 2 (defined in Fig. 1) are displayed in bold