Table 2.
Summary of docking results for the FFR models of WT, I16V, and I21T InhA enzyme from M. tuberculosis
| InhA_WT | InhA_I16T | InhA_I21V | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| A | B | C | D | A | B | C | D | A | B | C | D | ||
| Avg | -9.6 | 5.4 | -9.1 | 4.1 | -9.2 | 4.3 | -8.7 | 3.3 | -9.1 | 5.9 | -8.6 | 3.3 | |
| SD | 0.4 | 2.1 | 0.5 | 1.3 | 0.3 | 1.6 | 0.4 | 0.5 | 0.3 | 2.9 | 0.3 | 0.8 | |
| ETH | Min | -11.0 | 1.9 | -10.9 | 1.4 | -10.3 | 2.2 | -10.2 | 1.7 | -10.5 | 2.4 | -9.6 | 1.7 |
| Max | -8.4 | 14.9 | -7.5 | 7.8 | -8.2 | 12.9 | -7.4 | 6.9 | -8.4 | 14.9 | -7.2 | 7.1 | |
| 1ENY | -9.2 | 6.0 | -8.5 | 1.8 | -- | -- | -- | -- | -- | -- | -- | -- | |
| Avg | -12.2 | 5.6 | -10,5 | 4.3 | -11.5 | 4.6 | -10.8 | 3.3 | -11.3 | 5.2 | -10.3 | 3.2 | |
| SD | 0.6 | 1.8 | 1.1 | 1.2 | 0.5 | 1.3 | 0.7 | 0.4 | 0.5 | 1.4 | 0.5 | 0.5 | |
| TCL | Min | -14.3 | 3.0 | -13.5 | 2.2 | -13.0 | 2.6 | -12.7 | 2.1 | -12.9 | 2.6 | -12.0 | 1.7 |
| Max | -8.1 | 14.9 | -5.2 | 13.9 | -10.0 | 10.1 | -7.6 | 6.2 | -9.5 | 9.5 | -6.8 | 6.4 | |
| 1ENY | -10.7 | 1.3 | -10.6 | 1.3 | -- | -- | -- | -- | -- | -- | -- | -- | |
| Avg | -9.0 | 9.0 | -6.5 | 6.0 | -10.2 | 6.9 | -8.3 | 5.3 | -10.9 | 4.8 | -8.7 | 3.5 | |
| PIF | SD | 2.0 | 4.0 | 2.7 | 3.6 | 1.5 | 2.8 | 2.6 | 2.4 | 1.4 | 2.4 | 2.3 | 1.1 |
| Min | -14.0 | 3.0 | -13.6 | 2.4 | -14.2 | 3.1 | -14.1 | 2.9 | -14.4 | 2.7 | -14.0 | 2.4 | |
| Max | -1.0 | 20.0 | 0.0 | 16.3 | -3.8 | 18.1 | 0.0 | 12.1 | -5.0 | 17.0 | -0.1 | 15.1 | |
| 1ENY | -13.4 | 0.9 | -13.5 | 0.3 | -- | -- | -- | -- | -- | -- | -- | -- | |
The first column indicates the ligands. The second column describes the statistics evaluated for each docking result: the average, standard deviation (SD), the minimum and maximum FEB values. Column 3 (A) contains the values of best FEB in kcal/mol and column 4 (B) its related RMSD in Å. Columns 5 (C) and 6 (D) show the FEB corresponding to the lowest RMSD calculated with respect to the reference ligand position (see Methods section). Columns 3-6 contain the results for InhA_wt. Columns 7-10 and 11-14 are the values of A, B, C and D for InhA_I16T and InhA_I21V mutants, respectively. The last row shows the results for the 1ENY rigid model.