Table 3. Calculated structural and energetic quantities for the top 6 docked structures with rankings after extended MD simulation.
| Docked Structure | RMSD (Å) | CRM1-DDX3 Int. Energy (kcal/mol) | (CRM1+RanGTP)-DDX3 Int. Energy (kcal/mol) | MM/GBSA (kcal/mol) | BSA (Å2) |
|---|---|---|---|---|---|
| (3GB8) ClusPro #7 | 4.24 (5) | -609.5 (4) | -609.5 (5) | -792.7 (4) | 2284.5 (4) |
| (3NBZ) ClusPro #10 | 2.92 (1) | -744.0 (2) | -829.1 (3) | -789.6 (5) | 3372.1 (2) |
| (3NBZ) ClusPro #6 | 3.49 (3) | -716.2 (3) | -719.5 (4) | -809.5 (3) | 3137.8 (3) |
| (3NBZ) ClusPro #7 | 3.32 (2) | -927.9 (1) | -1157.2 (1) | -817.2 (1) | 4005.9 (1) |
| (3NBZ) FireDock #2 | 3.55 (4) | -464.5 (6) | -464.5 (6) | -810.7 (2) | 2185.0 (5) |
| (3NBZ) GRAMM-X #8 | 6.51 (6) | -590.7 (5) | -962.4 (2) | -765.4 (6) | 2007.9 (6) |
Note: Numbers in parenthesis are the corresponding ranks.