Table 3.
Structural statistics for data-driven docking of nMazE6 and operator DNA.
| Ambiguous interaction restraints | |
| nMazE6 | 5,7,9,15,29,30, 5′,7′,9′,15′,29′,30′ |
| operator DNA | 5,6,7,8,9,10,11,12,25,26,27,28,29,30,31,32 |
| Restraints for nMazE6 | |
| NOE | 1190 |
| H-bond | 114 |
| Dihedral angle | 189 |
| Structural statistics for haddock-derived structures of nMazE6-DNA complex | |
| HADDOCK score | −106.9 ± 1.6 a.u. |
| Cluster Size | 68 |
| RMSD | 1.8 ± 1.8 Å |
| Evdw | −61.4 ± 1.4 kcal/mol |
| EEE | −240.8 ± 11.0 kcal/mol |
| EDE | 20.7 ± 1.1 kcal/mol |
| ERVE | 26.6 ± 14.1 kcal/mol |
| BSA | 1383.6 ± 103.1 Å2 |
| Z-score | −1.2 |