TABLE 1.
Docking and structural statics for the best 199 and best 10 PmrD-PmrAN model structures
| Docking statistics | Ensemble (199 structures) | Best 10 structures |
|---|---|---|
| Haddock score | −144.61 ± 19.86 | −181.352 ± 4.61 |
| Evdw (kcal/mol) | −82.18 ± 8.16 | −89.55 ± 8.22 |
| Eelec (kcal/mol) | −550.71 ± 79.78 | −694.77 ± 52.86 |
| Einter(kcal/mol) | −583.84 ± 80.92 | −738.89 ± 51.84 |
| EAIR (kcal/mol) | 48.24 ± 11.51 | 43.83 ± 3.37 |
| BSA (Å2) | 3143.53 ± 151.53 | 3378.55 ± 157.648 |
| r.m.s.d. from lowest energy structure (Å) | 0.984 | 0.847 ± 0.33 |
| No. of AIR violations > 0.3 Å | 1.23 ± 0.47 | 1.1 ± 0.3 |
| Deviations from idealized geometry | ||
| r.m.s.d. for bond angles | 0.5° | 0.5° |
| r.m.s.d. for bond lengths (Å) | 0.004 | 0.004 |
| Ramachandran analysis, residues in | ||
| Most favored regions (%) | 82.2 | 82.9 |
| Additionally allowed regions (%) | 15.8 | 14.9 |
| Generously allowed regions (%) | 1.4 | 1.4 |
| Disallowed regions (%) | 0.6 | 0.8 |