Table 1 Contacts between the top-ranked poses and key binding residues (S624, Y652, and F656), and experimental results of key-residue mutants.

Compound	S624		Y652		F656		Ref. of exp. data
Compound	Docking^a	Exp.^b	Docking^a	Exp.^b	Docking^a	Exp.^b	Ref. of exp. data
Clofilium	+	+	+	+	+	+	Perry et al.^13,14
Astemizole	+		+	+	+		Saxena et al.¹⁷
Ibutilide	+	+	+	+*	+	+*	Perry et al.¹³
Dofetilide	+		+	+*	+	+*	Kamiya et al.⁹
E-4031	+	+*	+	+*	+	+*	Kamiya et al.⁹
Cisapride	+		+	+	+	+	Mitcheson et al.¹⁵
Terfenadine	+		+	+	+	+	Mitcheson et al.¹⁵
Haloperidol	−		+	+	+		Saxena et al.¹⁷
Bepridil	+		+	−	+	+*	Kamiya et al.⁹
Amiodarone	+	+	+	+	+	+	Saxena et al.¹⁷
Propafenone	+		+		+	+	Witchel et al.¹¹
Quinidine	+		+		+	+	Sanchez-Chapula et al.⁷
Ranolazine	−		+	+	+	+	Du et al.¹⁰
Sotalol	+	−	+		+		Zhang et al.³⁰
Moxifloxacin	+		+		+	−	Alexandrou et al.⁸

^aContacts with the top-ranked pose. A residue was considered to be in contact with a ligand if a non-hydrogen sidechain atom of the residue was within 4.0 Å from a non-hydrogen atom of the ligand.
^bExperimental results of the mutations. + indicates that a large contribution to the ligand binding is suggested (>10-fold change in IC50). * is added when the IC₅₀ values were estimated from the data of the fractional block by using the Hill equation (fractional block = [L]^h /(IC₅₀ + [L]^h)), assuming h = 1. – indicates that no contribution to binding affinity is suggested in the reference.

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