Table 1.
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 |