The intermolecular interactions of estrogens-ERα after QM/MM minimization.

Amino acid residue⋯17β-estradiol	Distance (Å)	Amino acid residue⋯estrone	Distance (Å)	Amino acid residue⋯estriol	Distance (Å)
H(6)⋯Glu353(OE2)	1.7	H(6)⋯Glu353(OE2)	1.7	H(6)⋯Glu353(OE2)	2.4
	1.7		1.7		1.8
		H(6)⋯Glu353(OE1)	2.5
			3.1
O(1)⋯Arg394(2HH2)	2.2	O(1)⋯Arg394(2HH2)	2.1	O(1)⋯Arg394(2HH2)	2.2
	1.9		1.9		2.6
H(3)⋯His524 (ND1)	2.2	O(2)⋯His524 (HE2)	2.5	O(2)⋯His524 (HE2)	1.7
	2.3		2.3		1.9
				H(3)⋯Gly521(O)	2.5
O(1)⋯HOH2(H1)	2.6	O(1)⋯HOH2(H1)	2.8	O(1)⋯HOH2(H1)	2.0
	2.8		2.8		2.4
HOH2(O)⋯Arg394(2HH1)	1.9	HOH2(O)⋯Arg394(1HH1)	2.6	HOH2(O)⋯Arg394(1HH1)	2.6
	1.8		1.8		2.6
HOH2(H2)⋯Glu353(OE1)	2.7	HOH2(H2)⋯Glu353(OE2)	2.0	HOH2(H2)⋯Glu353(OE2)	2.0
	3.0		2.6		1.8
HOH2(H1)⋯Leu387(O)	3.1	HOH2(H1)⋯Leu387(O)	2.0	HOH2(H1)⋯Leu387(O)	2.0
	3.1		3.1		2.7