Table 1.

Close contacts in 10 attempts for docking of mirabegron and 2 for docking of tamsulosin to human α_1A-adrenergic receptor (PDB ID 7YMH). Contacts shared by all simulations showing binding of mirabegron in slope orientation, shared by all simulations showing mirabegron binding in horizontal orientation, or shared by both simulations with tamsulosin are marked by grey boxes.

	Mirabegron										Tamsulosin
	#1	#3	#4	#5	#7	#9	#10	#2	#6	#8	#1	#2
Phe-86								+	+	+		+
Trp-102											+	+
Ala-103	+	+	+	+	+	+	+				+	+
Asp-106	+				+						+	+
Val-107	+	+	+	+	+	+	+				+	+
Cys-110				+
Ser-158	+	+	+	+	+	+	+
Pro-161	+	+		+	+		+
Leu-162	+	+	+	+	+	+	+
Gln-177											+	+
Ile-178	+	+	+	+	+	+	+	+	+		+	+
Asn-179	+	+	+	+	+	+	+
Glu-180								+	+
Val-185	+	+	+	+	+	+	+
Ser-188	+	+	+	+								+
Phe-288	+	+	+	+	+	+	+
Phe-289	+	+	+	+	+	+	+
Met-292	+	+	+	+	+	+	+
Gly-295								+
Pro-303								+	+	+
Glu-305										+
Phe-308								+	+	+
Lys-309								+	+	+	+	+
Phe-312											+	+
Number of close contacts	13	12	11	13	12	10	11	7	6	5	8	10
Shared contacts	ala-103, val-107, ser-158, leu-162, ile-178, asn-179, val-185, phe-288, phe-289, met-292							phe-86, pro-303, phe-308, lys-309			trp-102, ala-103, asp-106, val-107, gln-177, ile-178, lys-309, phe-312
Orientation of bound ligand	Slope, slightly vertical							Horizontal, only receptor surface			vertical