Table 2.

Minimum distance of protein residues to BDQ or TBAJ-876. Distances are shown for both drugs bound to each site (leading, lagging and c-ring only) when drug and key-glutamate are charged. Distances are reported in Å. Average and standard deviations for each system were obtained over the whole triplicate simulation sampling (300 ns).

	BDQ (deprotonated)			TBAJ-876 (deprotonated)
	c-ring	Lagging	Leading	c-ring	Lagging	Leading
cA28	5.1 ​± ​0.6	4.9 ​± ​0.6	5.4 ​± ​0.7	5.0 ​± ​0.5	5.0 ​± ​0.5	5.2 ​± ​0.7
cV61	4.8 ​± ​0.6	5.3 ​± ​0.2	5.2 ​± ​0.9	4.9 ​± ​0.6	4.6 ​± ​0.5	5.0 ​± ​0.9
cG62	4.1 ​± ​0.4	4.4 ​± ​0.4	4.4 ​± ​0.4	4.1 ​± ​0.3	4.0 ​± ​0.2	4.5 ​± ​0.4
cL63	4.0 ​± ​0.4	4.4 ​± ​0.6	4.2 ​± ​0.6	4.0 ​± ​0.3	4.0 ​± ​0.3	4.4 ​± ​0.8
cE65	3.5 ​± ​0.1	3.5 ​± ​0.2	3.5 ​± ​0.2	3.5 ​± ​0.1	3.5 ​± ​0.1	3.5 ​± ​0.2
cA66	3.6 ​± ​0.2	3.6 ​± ​0.2	3.6 ​± ​0.2	3.6 ​± ​0.2	3.6 ​± ​0.2	3.6 ​± ​0.2
cA67	3.8 ​± ​0.2	3.7 ​± ​0.2	4.0 ​± ​0.3	3.9 ​± ​0.3	3.7 ​± ​0.2	3.9 ​± ​0.3
cY68	3.8 ​± ​0.2	3.7 ​± ​0.2	3.8 ​± ​0.2	3.8 ​± ​0.2	3.8 ​± ​0.2	3.8 ​± ​0.2
cF69	3.6 ​± ​0.2	3.6 ​± ​0.2	3.6 ​± ​0.2	3.4 ​± ​0.2	3.4 ​± ​0.2	3.5 ​± ​0.2
cI70	3.7 ​± ​0.3	3.6 ​± ​0.2	3.7 ​± ​0.4	3.6 ​± ​0.2	3.6 ​± ​0.2	3.6 ​± ​0.2
cL72	5.0 ​± ​1.3	3.9 ​± ​0.3	4.8 ​± ​1.0	3.8 ​± ​0.8	3.5 ​± ​0.3	4.5 ​± ​0.9
cF74	7.1 ​± ​1.2	5.3 ​± ​0.7	7.1 ​± ​1.1	5.5 ​± ​1.2	5.1 ​± ​1.0	6.9 ​± ​2.0
cE65:Oεx-LIG:N+	2.7 ​± ​0.1	2.7 ​± ​0.1	2.7 ​± ​0.1	2.7 ​± ​0.1	2.7 ​± ​0.1	2.7 ​± ​0.1
aF169	N/A	5.6 ​± ​1.5	N/A	N/A	4.5 ​± ​0.9	N/A
aL170	N/A	4.3 ​± ​0.5	N/A	N/A	4.0 ​± ​0.4	N/A
aP172	N/A	3.9 ​± ​0.3	N/A	N/A	3.6 ​± ​0.3	N/A
aI173	N/A	3.6 ​± ​0.2	N/A	N/A	3.5 ​± ​0.2	N/A
aV176	N/A	3.8 ​± ​0.3	N/A	N/A	3.8 ​± ​0.3	N/A
aL199	N/A	N/A	5.3 ​± ​1.0	N/A	N/A	4.9 ​± ​1.2
aF213	N/A	N/A	4.1 ​± ​0.5	N/A	N/A	3.8 ​± ​0.5
aP214	N/A	N/A	5.5 ​± ​1.0	N/A	N/A	4.3 ​± ​0.6
aV217	N/A	N/A	3.8 ​± ​0.3	N/A	N/A	3.8 ​± ​0.4
aW218	N/A	N/A	2.2 ​± ​0.4	N/A	N/A	2.4 ​± ​0.5
aF221	N/A	N/A	3.3 ​± ​0.4	N/A	N/A	3.2 ​± ​0.4