NS5 RdRp versus SuperNatural II library
| Ligand name | POLG_DEN1B, ΔG (kcal/mol) | POLG_DEN1W, ΔG (kcal/mol)') | Mean±S.D. (Kcal/mol) | H-bonds interacting residues | VdW interacting residues | Ligand docked to receptor structure | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| Model-1 | Model-2 | Model-3 | Model-1 | Model-2 | Model-3 | |||||
| SN00057061 | -9.8 | -9.2 | -11.5 | -10.1 | -9.2 | -11.5 | -10.2±1.1 | |||
| SN00091934 | -9.9 | -9.1 | -11.5 | -10.0 | -9.3 | -11.5 | -10.2±1.1 | |||
| SN00091935 | -10.1 | -9.2 | -11.2 | -10.1 | -9.5 | -11.2 | -10.2±0.8 | |||
| SN00274797 | -9.7 | -10.4 | -10.5 | -9.7 | -10.5 | -10.5 | -10.2±0.4 | |||
| SN00020796 | -10.2 | -10.1 | -10.3 | -10.2 | -10.1 | -10.3 | -10.2±0.1 | |||
| SN00021247 | -9.5 | -9.8 | -11.3 | -9.5 | -9.8 | -11.3 | -10.2±0.9 | |||
| SN00081845 | -10.3 | -9.7 | -10.7 | -10.1 | -9.7 | -10.7 | -10.2±0.5 | |||
| SN00272883 | -10.1 | -9.6 | -10.9 | -10.1 | -9.6 | -10.9 | -10.2±0.6 | |||
| SN00299734 | -10.0 | -9.3 | -11.3 | -10.0 | -9.3 | -11.3 | -10.2±0.9 | |||
| SN00303561 | -10.0 | -9.7 | -10.9 | -10.0 | -9.7 | -10.9 | -10.2±0.6 | |||
| SN00016009 | -10.0 | -9.3 | -11.2 | -10.1 | -9.3 | -11.2 | -10.2±0.9 | |||
| SN00282224 | -9.2 | -9.6 | -11.6 | -9.6 | -9.6 | -11.5 | -10.2±1.1 | |||
| SN00396968 | -9.5 | -9.8 | -11.3 | -9.4 | -9.8 | -11.3 | -10.2±0.9 | |||
| SN00057220 | -9.7 | -9.3 | -11.1 | -10.1 | -9.7 | -11.1 | -10.2±0.8 | |||
| SN00005542 | -9.7 | -9.6 | -11.3 | -9.6 | -9.5 | -11.3 | -10.2±0.9 | |||
| SN00016042 | -10.5 | -9.3 | -10.7 | -10.5 | -9.3 | -10.7 | -10.2±0.7 | |||
| SN00065985 | -9.5 | -9.7 | -11.3 | -9.5 | -9.7 | -11.3 | -10.2±0.9 | |||
| SN00276030 | -9.7 | -9.4 | -11.4 | -9.7 | -9.4 | -11.4 | -10.2±1.0 | |||
| SN00282274 | -9.2 | -9.7 | -11.6 | -9.2 | -9.8 | -11.5 | -10.2±1.1 | |||
| SN00294466 | -9.9 | -9.5 | -11.1 | -9.9 | -9.5 | -11.1 | -10.2±0.7 | |||
| SN00041664 | -9.7 | -9.4 | -11.3 | -9.8 | -9.4 | -11.3 | -10.2±0.9 | |||
| SN00096620 | -10.2 | -9.3 | -11.0 | -10.2 | -9.2 | -11.0 | -10.2±0.8 | |||
| SN00382210 | -9.8 | -9.5 | -11.2 | -9.7 | -9.5 | -11.2 | -10.2±0.8 | |||
| SN00092318 | -9.8 | -9.2 | -11.4 | -9.8 | -9.2 | -11.4 | -10.1±1.0 | |||
| SN00096621 | -10.8 | -9.1 | -10.5 | -10.8 | -9.1 | -10.5 | -10.1±0.8 | |||
| Ligand name | POLG_DEN2J, ΔG (kcal/mol) | POLG_DEN2N, ΔG (kcal/mol) | POLG_DEN2P, ΔG (kcal/mol) | POLG_DEN26, ΔG (kcal/mol) | POLG_DEN27, ΔG (kcal/mol) | POLG_DEN28, ΔG (kcal/mol) | Mean±S.D. (Kcal/mol) | H-bonds interacting residues | VdW interacting residues | Ligand docked to receptor structure | ||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Model-1 | Model-2 | Model-3 | Model-1 | Model-2 | Model-3 | Model-1 | Model-2 | Model-3 | Model-1 | Model-2 | Model-3 | Model-1 | Model-2 | Model-3 | Model-1 | Model-2 | Model-3 | |||||
| SN00023797 | -10.9 | -10.9 | -9.1 | -10.7 | -10.9 | -8.7 | -10.8 | -9.1 | -10.9 | -10.8 | -10.9 | -9.2 | -10.8 | -10.9 | -9.1 | -10.8 | -10.9 | -9.2 | -10.3±0.9 | |||
| SN00074090 | -10.6 | -11.1 | -9.0 | -10.5 | -11.1 | -9.1 | -10.6 | -9.1 | -11.1 | -10.6 | -11.1 | -9.1 | -10.6 | -11.1 | -9.1 | -10.6 | -11.1 | -9.1 | -10.3±0.9 | |||
| SN00074091 | -11.1 | -10.1 | -9.4 | -11.2 | -10.1 | -9.4 | -11.3 | -9.4 | -10.3 | -11.2 | -10.1 | -9.4 | -11.2 | -10.1 | -9.4 | -11.3 | -10.1 | -9.4 | -10.3±0.8 | |||
| SN00091667 | -10.7 | -10.7 | -9.3 | -10.7 | -10.7 | -9.3 | -10.7 | -9.4 | -10.7 | -10.7 | -10.7 | -9.4 | -10.7 | -10.7 | -9.4 | -10.7 | -10.7 | -9.3 | -10.3±0.7 | |||
| SN00243492 | -10.6 | -11.0 | -9.2 | -10.6 | -11.0 | -9.2 | -10.6 | -9.2 | -10.9 | -10.6 | -10.9 | -9.2 | -10.6 | -10.9 | -9.2 | -10.6 | -11.0 | -9.2 | -10.3±0.8 | |||
| SN00011708 | -10.5 | -11.1 | -9.1 | -10.5 | -11.1 | -9.1 | -10.4 | -9.2 | -11.1 | -10.5 | -11.1 | -9.1 | -10.5 | -11.1 | -9.1 | -10.5 | -11.1 | -9.3 | -10.2±0.8 | |||
| SN00249137 | -11.0 | -11.0 | -9.4 | -11.0 | -11.0 | -9.4 | -10.0 | -9.4 | -10.9 | -10.1 | -11.0 | -9.4 | -10.0 | -11.0 | -9.4 | -10.0 | -11.0 | -9.3 | -10.2±0.7 | |||
| SN00031925 | -11.1 | -11.0 | -8.7 | -11.1 | -11.0 | -8.6 | -10.8 | -9.0 | -11.0 | -10.9 | -11.0 | -8.9 | -10.9 | -11.0 | -8.9 | -10.4 | -11.0 | -9.0 | -10.2±1.0 | |||
| SN00016054 | -10.6 | -10.5 | -9.6 | -10.6 | -10.5 | -9.6 | -10.6 | -9.6 | -10.5 | -10.6 | -10.5 | -9.6 | -10.6 | -10.5 | -9.6 | -10.6 | -10.5 | -9.6 | -10.2±0.5 | |||
| SN00004110 | -11.7 | -10.5 | -8.9 | -11.1 | -10.5 | -8.9 | -11.7 | -8.9 | -10.5 | -11.7 | -10.5 | -8.9 | -9.9 | -10.5 | -8.9 | -11.6 | -10.5 | -8.9 | -10.2±1.1 | |||
| SN00023792 | -10.5 | -10.6 | -9.6 | -10.6 | -10.6 | -9.5 | -10.5 | -9.6 | -10.6 | -10.5 | -10.6 | -9.5 | -10.6 | -10.6 | -9.5 | -10.5 | -10.6 | -9.6 | -10.2±0.5 | |||
| SN00082592 | -11.1 | -10.7 | -9.2 | -10.9 | -10.7 | -9.2 | -11.1 | -9.1 | -10.4 | -11.1 | -10.5 | -9.1 | -10.8 | -10.4 | -9.2 | -11.1 | -10.4 | -9.1 | -10.2±0.8 | |||
| SN00115657 | -10.6 | -11.2 | -8.7 | -10.7 | -11.1 | -8.9 | -10.7 | -8.8 | -11.1 | -10.7 | -11.2 | -8.9 | -10.7 | -11.1 | -8.9 | -10.7 | -11.2 | -8.9 | -10.2±1.0 | |||
| SN00095833 | -11.5 | -10.3 | -8.8 | -11.4 | -10.3 | -8.8 | -11.5 | -9.0 | -10.3 | -11.5 | -10.3 | -8.9 | -11.5 | -10.3 | -8.9 | -11.5 | -10.3 | -8.9 | -10.2±1.1 | |||
| SN00010840 | -10.7 | -11.3 | -9.0 | -10.6 | -11.3 | -9.2 | -10.5 | -9.1 | -10.4 | -10.4 | -11.3 | -9.1 | -10.5 | -10.4 | -9.2 | -10.5 | -11.3 | -9.2 | -10.2±0.9 | |||
| SN00038909 | -10.9 | -10.6 | -9.5 | -9.5 | -10.6 | -9.5 | -10.7 | -9.5 | -10.6 | -10.7 | -10.6 | -9.5 | -10.8 | -10.6 | -9.5 | -10.8 | -10.6 | -9.5 | -10.2±0.6 | |||
| SN00092391 | -9.6 | -11.8 | -9.4 | -9.6 | -11.8 | -8.9 | -9.6 | -9.4 | -11.8 | -9.6 | -11.8 | -9.4 | -9.6 | -11.8 | -9.4 | -9.6 | -11.8 | -9.0 | -10.2±1.2 | |||
| SN00276030 | -9.6 | -11.6 | -9.1 | -9.5 | -11.7 | -9.1 | -10.2 | -9.1 | -11.6 | -10.2 | -11.6 | -9.1 | -10.1 | -11.6 | -9.0 | -10.2 | -11.6 | -9.0 | -10.2±1.1 | |||
| SN00390894 | -10.7 | -11.0 | -8.9 | -10.7 | -11.1 | -9.0 | -10.7 | -8.9 | -11.0 | -10.7 | -11.0 | -8.9 | -10.7 | -11.0 | -8.9 | -10.7 | -11.0 | -8.9 | -10.2±1.0 | |||
| SN00074088 | -10.7 | -10.8 | -9.1 | -10.7 | -10.8 | -9.1 | -10.7 | -9.2 | -10.8 | -10.7 | -10.8 | -9.2 | -10.7 | -10.8 | -9.1 | -10.7 | -10.8 | -9.1 | -10.2±0.8 | |||
| SN00031768 | -11.3 | -10.8 | -8.4 | -11.3 | -10.8 | -8.1 | -11.3 | -8.4 | -10.8 | -11.3 | -10.8 | -8.7 | -11.3 | -10.8 | -8.5 | -11.3 | -10.8 | -8.8 | -10.2±1.3 | |||
| SN00041666 | -10.1 | -11.7 | -9.0 | -10.2 | -11.7 | -9.0 | -10.1 | -8.4 | -11.7 | -10.1 | -11.7 | -8.3 | -10.2 | -11.7 | -8.3 | -11.3 | -11.7 | -8.3 | -10.2±1.4 | |||
| SN00021590 | -10.9 | -10.7 | -9.0 | -10.9 | -10.6 | -9.0 | -11.0 | -8.9 | -10.7 | -11.0 | -10.7 | -8.5 | -11.0 | -10.7 | -9.1 | -11.0 | -10.7 | -9.1 | -10.2±0.9 | |||
| SN00073626 | -10.8 | -10.6 | -9.1 | -10.9 | -10.6 | -9.1 | -10.9 | -9.1 | -10.6 | -10.9 | -10.6 | -9.1 | -10.9 | -10.6 | -9.1 | -10.9 | -10.6 | -9.1 | -10.2±0.8 | |||
| SN00303561 | -9.9 | -11.3 | -9.4 | -9.9 | -11.3 | -9.5 | -9.7 | -9.5 | -11.3 | -9.7 | -11.3 | -9.5 | -9.7 | -11.3 | -9.5 | -9.7 | -11.3 | -9.5 | -10.2±0.8 | |||
| Ligand name | POLG_DEN3I, ΔG (kcal/mol) | Q6DLV0_9FLAV, ΔG (kcal/mol) | Mean±S.D. (Kcal/mol) | H-bonds interacting residues | VdW interacting residues | Ligand docked to receptor structure | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| Model-1 | Model-2 | Model-3 | Model-1 | Model-2 | Model-3 | |||||
| SN00058587 | -9.8 | -9.0 | -9.1 | -9.1 | -8.6 | -10.3 | -9.3±0.6 | |||
| SN00071485 | -9.5 | -9.9 | -9.2 | -8.9 | -8.1 | -10.3 | -9.3±0.7 | |||
| SN00004095 | -9.8 | -9.9 | -9.6 | -9.7 | -8.5 | -8.4 | -9.3±0.6 | |||
| SN00091969 | -9.4 | -9.7 | -9.1 | -8.8 | -8.3 | -10.6 | -9.3±0.7 | |||
| SN00026940 | -9.7 | -9.7 | -9.5 | -8.8 | -8.7 | -9.4 | -9.3±0.4 | |||
| SN00152210 | -9.8 | -9.4 | -8.8 | -9.3 | -8.5 | -10.0 | -9.3±0.5 | |||
| SN00018927 | -9.1 | -9.7 | -9.4 | -8.2 | -8.9 | -10.5 | -9.3±0.7 | |||
| SN00057727 | -8.7 | -9.8 | -9.4 | -9.3 | -8.3 | -10.3 | -9.3±0.7 | |||
| SN00058301 | -9.1 | -9.6 | -8.8 | -9.2 | -8.8 | -10.3 | -9.3±0.5 | |||
| SN00082672 | -10.3 | -9.3 | -8.6 | -9.6 | -8.2 | -9.8 | -9.3±0.7 | |||
| SN00022388 | -9.0 | -9.7 | -8.9 | -8.7 | -9.0 | -10.4 | -9.3±0.6 | |||
| SN00058828 | -9.7 | -9.3 | -9.6 | -9.2 | -8.8 | -9.1 | -9.3±0.3 | |||
| SN00092393 | -8.9 | -9.7 | -8.8 | -8.8 | -8.5 | -11.0 | -9.3±0.9 | |||
| SN00100817 | -9.5 | -8.8 | -9.2 | -9.3 | -8.9 | -10.0 | -9.3±0.4 | |||
| SN00295987 | -9.9 | -9.2 | -9.3 | -9.4 | -8.9 | -9.0 | -9.3±0.3 | |||
| SN00091744 | -9.5 | -8.9 | -9.2 | -9.2 | -8.3 | -10.5 | -9.3±0.7 | |||
| SN00382210 | -9.3 | -9.6 | -8.8 | -9.7 | -7.8 | -10.4 | -9.3±0.8 | |||
| SN00056879 | -9.2 | -9.4 | -9.1 | -9.1 | -8.3 | -10.4 | -9.3±0.6 | |||
| SN00134455 | -10.0 | -9.3 | -8.9 | -8.9 | -8.3 | -10.1 | -9.3±0.6 | |||
| SN00025122 | -10.3 | -9.6 | -8.2 | -8.7 | -8.6 | -10.1 | -9.3±0.8 | |||
| SN00097260 | -9.6 | -9.4 | -8.8 | -8.7 | -9.1 | -9.9 | -9.3±0.4 | |||
| SN00115213 | -9.0 | -9.9 | -9.0 | -9.1 | -8.6 | -9.9 | -9.3±0.5 | |||
| SN00272883 | -9.5 | -10.0 | -8.9 | -9.1 | -7.8 | -10.2 | -9.3±0.8 | |||
| SN00004151 | -9.6 | -8.8 | -9.1 | -9.1 | -8.8 | -10.0 | -9.2±0.4 | |||
| SN00090195 | -8.7 | -9.3 | -9.6 | -9.7 | -8.7 | -9.4 | -9.2±0.4 | |||
| Ligand name | POLG_DEN4D, ΔG (kcal/mol) | POLG_DEN4P, ΔG (kcal/mol) | POLG_DEN4T, ΔG (kcal/mol) | Mean±S.D. (Kcal/mol) | H-bonds interacting residues | VdW interacting residues | Ligand docked to receptor structure | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Model-1 | Model-2 | Model-3 | Model-1 | Model-2 | Model-3 | Model-1 | Model-2 | Model-3 | |||||
| SN00016810 | -10.6 | -11.3 | -8.7 | -10.3 | -10.6 | -9.7 | -10.3 | -11.3 | -10.6 | -10.4±0.8 | |||
| SN00082593 | -9.6 | -11.3 | -9.9 | -10.6 | -9.9 | -9.9 | -10.6 | -11.3 | -10.3 | -10.4±0.6 | |||
| SN00088106 | -10.8 | -11.1 | -9.0 | -10.6 | -10.8 | -8.6 | -10.6 | -11.1 | -10.8 | -10.4±0.9 | |||
| SN00005493 | -10.5 | -11.9 | -8.5 | -10.2 | -10.5 | -8.9 | -10.2 | -11.9 | -10.7 | -10.4±1.1 | |||
| SN00022359 | -11.4 | -10.2 | -9.2 | -10.1 | -11.4 | -9.3 | -10.1 | -10.2 | -11.4 | -10.4±0.9 | |||
| SN00022382 | -11.3 | -10.6 | -9.2 | -9.9 | -11.3 | -9.2 | -9.9 | -10.6 | -11.3 | -10.4±0.9 | |||
| SN00065985 | -10.8 | -11.3 | -9.2 | -10.0 | -10.7 | -9.2 | -10.0 | -11.3 | -10.8 | -10.4±0.8 | |||
| SN00091932 | -10.3 | -11.4 | -9.0 | -10.8 | -10.3 | -9.0 | -10.8 | -11.5 | -10.2 | -10.4±0.9 | |||
| SN00016788 | -10.5 | -11.2 | -9.6 | -10.0 | -10.6 | -9.6 | -10.0 | -11.2 | -10.5 | -10.4±0.6 | |||
| SN00018889 | -10.6 | -11.4 | -9.3 | -10.1 | -10.4 | -9.5 | -10.1 | -11.5 | -10.3 | -10.4±0.7 | |||
| SN00021247 | -11.1 | -10.6 | -8.5 | -10.8 | -11.1 | -8.5 | -10.8 | -10.5 | -11.1 | -10.3±1.1 | |||
| SN00057378 | -11.1 | -10.6 | -9.0 | -10.2 | -11.1 | -9.1 | -10.1 | -10.7 | -11.1 | -10.3±0.8 | |||
| SN00074090 | -11.7 | -9.1 | -8.9 | -10.8 | -11.7 | -8.9 | -10.8 | -9.1 | -12.0 | -10.3±1.3 | |||
| SN00009178 | -10.4 | -12.1 | -8.4 | -10.5 | -10.3 | -8.4 | -10.5 | -12.1 | -10.3 | -10.3±1.3 | |||
| SN00081933 | -10.6 | -11.9 | -8.8 | -9.7 | -10.6 | -8.8 | -9.8 | -11.8 | -10.9 | -10.3±1.1 | |||
| SN00097334 | -10.6 | -11.2 | -8.3 | -10.7 | -10.6 | -8.3 | -10.7 | -11.3 | -11.2 | -10.3±1.2 | |||
| SN00016054 | -10.5 | -10.5 | -9.5 | -10.6 | -10.5 | -9.5 | -10.6 | -10.5 | -10.6 | -10.3±0.5 | |||
| SN00023860 | -11.3 | -10.6 | -9.1 | -10.1 | -11.3 | -9.0 | -10.1 | -10.6 | -10.7 | -10.3±0.8 | |||
| SN00057456 | -10.9 | -10.9 | -9.1 | -10.2 | -10.8 | -9.1 | -10.1 | -10.8 | -10.9 | -10.3±0.8 | |||
| SN00095188 | -10.6 | -11.5 | -8.9 | -10.3 | -10.6 | -8.9 | -10.3 | -11.5 | -10.2 | -10.3±0.9 | |||
| SN00154859 | -10.7 | -11.1 | -9.0 | -10.3 | -10.7 | -9.0 | -10.3 | -11.1 | -10.6 | -10.3±0.8 | |||
| SN00013922 | -10.4 | -10.2 | -9.0 | -11.3 | -10.4 | -9.0 | -11.3 | -10.2 | -10.9 | -10.3±0.9 | |||
| SN00008610 | -10.4 | -11.8 | -8.4 | -10.5 | -10.4 | -8.4 | -10.5 | -11.8 | -10.5 | -10.3±1.2 | |||
| SN00026940 | -10.6 | -11.2 | -8.7 | -10.0 | -11.0 | -8.6 | -10.0 | -11.2 | -11.4 | -10.3±1.1 | |||
| SN00372243 | -10.7 | -11.3 | -9.0 | -10.1 | -10.7 | -8.7 | -10.1 | -11.3 | -10.8 | -10.3±0.9 | |||
