Table 1.

MolDock docking energies of co-crystallized ligands and root-mean-squared deviations between the co-crystallized ligand and the re-docked poses of the co-crystallized ligand with human estrogen receptors α and β

Protein	PDB code	Co-crystallized ligand	E dock (kJ/mol)	RMSD (Å)
ERα	1X7E	[5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yx]acetonitrile	−100.9	0.46
	1X7R	genistein	−95.3	0.44
	3ERD	diethylstilbestrol	−97.0	0.75
ERβ	1U3Q	4-(6-hydroxybenzo[d]isoxazol-3-yl)benzene-1,3-diol	−98.9	1.40
	1U3R	2-(5-hydroxynaphthalen-1-yl)-1,3-benzooxazol-6-ol	−111.3	0.36
	1U3S	3-(6-hydroxynaphthalen-2-yl)-benzo[d]isoxazol-6-ol	−107.7	0.35
	1U9E	2-(4-hydroxyphenyl)benzofuran-5-ol	−90.4	0.62
	1X7B	2-(3-fluoro-4-hydroxyphenyl)-7-vinyl-1,3-benzoxazol-5-ol	−107.9	0.46
	1X7J	genistein	−99.9	0.66
	1X76	5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-carbonitrile	−101.3	0.42
	1X78	[5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]carbonitrile	−107.7	0.40