TABLE 2.
Energy values of DZY-4 combined with Forkhead box (FOX) proteins.
| Name | PDB ID | Energy a (kcal/mol) | Interaction-energy b (kcal/mol) | Maximum bad orientations c /Orientation vdW energy threshold d |
|---|---|---|---|---|
| FOXM1 | 3G73 | −18.1145 | −28.8127 | 300/800 |
| FOXA3 | 1VTN | 2.0537 | −26.5233 | 999/999 |
| FOXC2 | 6AKP | 9.5174 | −20.2781 | 999/999 |
| FOXO1 | 6LBI | 2.5111 | −22.1046 | 999/999 |
| FOXA2 | 5X07 | −2.7478 | −28.7616 | 999/999 |
| FOXP2 | 2A07 | −2.0331 | −23.7103 | 999/999 |
a
The sum of the intermolecular interaction energy and the internal energy of the ligand molecule.
b
The intermolecular interaction energy.
c
The threshold of Van der Waals energy when ligand orientations are adjusted in the active site.
d
The maximum number of orientations allowed to be investigated by the program when ligand orientations are adjusted.