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 | |||||
| SN00026279 | -9.8 | -9.7 | -10.5 | -9.8 | -9.7 | -10.5 | -10.0±0.4 | |||
| SN00075782 | -10.2 | -9.1 | -10.7 | -10.2 | -9.1 | -10.7 | -10.0±0.7 | |||
| SN00083183 | -10.0 | -9.3 | -10.7 | -10.0 | -9.3 | -10.7 | -10.0±0.6 | |||
| SN00091668 | -10.5 | -9.1 | -10.4 | -10.5 | -9.1 | -10.4 | -10.0±0.7 | |||
| SN00092390 | -9.6 | -9.7 | -10.8 | -9.6 | -9.6 | -10.7 | -10.0±0.6 | |||
| SN00095833 | -10.4 | -9.1 | -10.4 | -10.4 | -9.2 | -10.5 | -10.0±0.7 | |||
| SN00008610 | -10.3 | -9.4 | -10.1 | -10.4 | -9.5 | -10.2 | -10.0±0.4 | |||
| SN00014034 | -10.4 | -8.8 | -10.7 | -10.4 | -8.9 | -10.7 | -10.0±0.9 | |||
| SN00058828 | -9.9 | -9.0 | -11.1 | -9.6 | -9.1 | -11.2 | -10.0±1.0 | |||
| SN00078949 | -10.3 | -9.2 | -10.2 | -10.3 | -9.2 | -10.7 | -10.0±0.6 | |||
| SN00004155 | -10.1 | -9.2 | -10.6 | -10.0 | -9.4 | -10.6 | -10.0±0.6 | |||
| SN00097215 | -9.4 | -8.9 | -11.5 | -9.6 | -9.0 | -11.5 | -10.0±1.2 | |||
| SN00111882 | -9.1 | -9.3 | -10.9 | -10.4 | -9.3 | -10.9 | -10.0±0.8 | |||
| SN00271877 | -9.4 | -10.4 | -10.2 | -9.4 | -10.4 | -10.1 | -10.0±0.5 | |||
| SN00011708 | -10.0 | -9.0 | -10.2 | -10.0 | -9.9 | -10.7 | -10.0±0.6 | |||
| SN00082482 | -10.4 | -9.3 | -10.4 | -10.0 | -9.3 | -10.4 | -10.0±0.5 | |||
| SN00152210 | -10.5 | -9.3 | -10.4 | -10.3 | -8.9 | -10.4 | -10.0±0.7 | |||
| SN00021590 | -10.1 | -8.9 | -10.8 | -10.1 | -9.0 | -10.8 | -10.0±0.8 | |||
| SN00033120 | -9.3 | -9.4 | -10.8 | -10.0 | -9.4 | -10.8 | -10.0±0.7 | |||
| SN00057345 | -9.6 | -9.2 | -11.1 | -9.6 | -9.1 | -11.1 | -10.0±0.9 | |||
| SN00091331 | -9.8 | -9.2 | -10.6 | -9.8 | -9.7 | -10.6 | -10.0±0.6 | |||
| SN00115639 | -10.2 | -9.0 | -11.0 | -9.8 | -8.8 | -10.9 | -10.0±0.9 | |||
| SN00295987 | -9.3 | -10.1 | -10.7 | -9.1 | -10.1 | -10.4 | -10.0±0.6 | |||
| SN00041663 | -9.8 | -8.8 | -11.2 | -9.8 | -8.8 | -11.2 | -9.9±1.1 | |||
| SN00097159 | -9.9 | -9.1 | -10.8 | -9.9 | -9.1 | -10.8 | -9.9±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 | |||||
| SN00091666 | -10.2 | -10.7 | -9.0 | -10.2 | -10.7 | -9.5 | -10.1 | -9.5 | -10.6 | -10.0 | -10.7 | -9.5 | -10.0 | -10.7 | -9.5 | -10.0 | -10.7 | -9.5 | -10.1±0.5 | |||
| SN00104275 | -11.2 | -10.3 | -8.7 | -11.2 | -10.3 | -8.7 | -11.2 | -8.7 | -10.3 | -11.2 | -10.3 | -8.6 | -11.1 | -10.3 | -8.7 | -11.2 | -10.3 | -8.7 | -10.1±1.1 | |||
| SN00008556 | -10.6 | -10.5 | -9.0 | -10.6 | -10.6 | -9.0 | -10.7 | -9.0 | -10.6 | -10.6 | -10.6 | -8.9 | -10.6 | -10.6 | -9.0 | -10.6 | -10.6 | -8.9 | -10.1±0.8 | |||
| SN00009725 | -10.5 | -10.6 | -9.2 | -10.5 | -10.6 | -9.2 | -10.5 | -9.2 | -10.6 | -10.1 | -10.6 | -9.2 | -10.1 | -10.6 | -9.2 | -10.5 | -10.6 | -9.2 | -10.1±0.6 | |||
| SN00115639 | -10.3 | -11.4 | -8.9 | -9.8 | -11.4 | -8.0 | -10.1 | -9.0 | -11.3 | -10.1 | -11.2 | -8.8 | -10.1 | -11.4 | -8.8 | -10.2 | -11.5 | -8.6 | -10.1±1.1 | |||
| SN00018609 | -11.3 | -10.3 | -8.6 | -11.4 | -10.3 | -8.7 | -11.3 | -8.6 | -10.3 | -11.3 | -10.3 | -8.4 | -11.3 | -10.3 | -8.4 | -11.3 | -10.3 | -8.4 | -10.0±1.2 | |||
| SN00112038 | -10.8 | -10.3 | -9.0 | -10.8 | -10.4 | -9.0 | -10.8 | -9.0 | -10.3 | -10.8 | -10.4 | -9.0 | -10.8 | -10.4 | -9.0 | -10.8 | -10.3 | -8.9 | -10.0±0.8 | |||
| SN00010270 | -9.8 | -11.2 | -8.8 | -9.2 | -11.3 | -9.2 | -9.7 | -9.4 | -11.2 | -9.7 | -11.2 | -9.4 | -9.7 | -11.2 | -9.4 | -9.8 | -11.2 | -9.4 | -10.0±0.9 | |||
| SN00012460 | -11.0 | -10.0 | -9.1 | -11.0 | -10.0 | -9.1 | -11.0 | -9.1 | -10.1 | -11.0 | -10.0 | -9.1 | -11.0 | -10.1 | -9.1 | -11.0 | -10.0 | -9.1 | -10.0±0.8 | |||
| SN00014334 | -10.5 | -10.8 | -9.2 | -10.2 | -10.8 | -9.2 | -9.9 | -9.2 | -10.8 | -10.2 | -10.7 | -9.2 | -10.1 | -10.8 | -9.3 | -10.0 | -10.7 | -9.2 | -10.0±0.7 | |||
| SN00100819 | -10.4 | -10.9 | -9.0 | -10.4 | -10.9 | -9.1 | -10.3 | -8.9 | -10.9 | -10.0 | -10.9 | -9.0 | -9.9 | -10.9 | -9.1 | -10.2 | -10.9 | -9.1 | -10.0±0.8 | |||
| SN00017414 | -10.8 | -10.8 | -8.5 | -10.8 | -10.8 | -7.5 | -10.9 | -8.5 | -10.8 | -10.7 | -10.8 | -9.0 | -10.8 | -10.8 | -8.9 | -10.8 | -10.8 | -8.7 | -10.0±1.1 | |||
| SN00004155 | -10.7 | -10.6 | -8.9 | -10.6 | -10.6 | -8.9 | -10.6 | -9.0 | -10.6 | -10.5 | -10.6 | -8.9 | -10.6 | -10.6 | -8.8 | -10.6 | -10.6 | -9.0 | -10.0±0.8 | |||
| SN00008689 | -10.0 | -10.6 | -9.5 | -10.1 | -10.6 | -9.5 | -10.1 | -9.5 | -10.6 | -10.0 | -10.6 | -9.5 | -10.0 | -10.6 | -9.5 | -10.0 | -10.6 | -9.4 | -10.0±0.5 | |||
| SN00031767 | -11.1 | -10.9 | -8.2 | -10.9 | -10.9 | -8.9 | -10.1 | -8.7 | -10.9 | -10.7 | -10.9 | -7.5 | -10.7 | -10.9 | -8.7 | -11.1 | -10.9 | -8.7 | -10.0±1.2 | |||
| SN00238504 | -9.5 | -10.8 | -10.0 | -9.5 | -10.8 | -10.0 | -9.3 | -10.0 | -10.8 | -9.2 | -10.8 | -10.0 | -9.2 | -10.8 | -10.0 | -9.2 | -10.8 | -10.0 | -10.0±0.6 | |||
| SN00294466 | -10.1 | -10.5 | -9.5 | -10.1 | -10.5 | -9.5 | -10.1 | -9.5 | -10.5 | -10.1 | -10.6 | -9.5 | -10.1 | -10.5 | -9.5 | -10.1 | -10.5 | -9.5 | -10.0±0.4 | |||
| SN00095596 | -10.2 | -10.6 | -9.3 | -10.1 | -10.6 | -9.2 | -10.1 | -9.3 | -10.6 | -10.1 | -10.6 | -9.4 | -10.3 | -10.6 | -9.4 | -10.2 | -10.7 | -9.4 | -10.0±0.6 | |||
| SN00014406 | -10.6 | -10.5 | -8.5 | -11.1 | -10.5 | -8.6 | -11.1 | -8.7 | -10.5 | -11.1 | -10.5 | -8.6 | -11.1 | -10.5 | -8.4 | -11.1 | -10.6 | -8.5 | -10.0±1.1 | |||
| SN00035416 | -10.0 | -11.4 | -9.3 | -10.0 | -11.4 | -9.3 | -9.1 | -9.3 | -11.4 | -9.1 | -11.4 | -9.2 | -9.1 | -11.4 | -9.3 | -9.1 | -11.4 | -9.3 | -10.0±1.0 | |||
| SN00220060 | -10.4 | -10.7 | -9.1 | -10.5 | -10.7 | -8.9 | -10.4 | -8.9 | -10.7 | -10.4 | -10.7 | -8.9 | -10.4 | -10.7 | -9.1 | -10.4 | -10.7 | -8.9 | -10.0±0.8 | |||
| SN00041664 | -9.9 | -11.4 | -9.0 | -9.9 | -11.4 | -8.7 | -9.9 | -8.7 | -11.4 | -9.9 | -11.4 | -8.8 | -9.9 | -11.4 | -8.7 | -9.9 | -11.4 | -8.7 | -10.0±1.1 | |||
| SN00015647 | -10.5 | -10.5 | -9.1 | -10.4 | -10.5 | -9.1 | -10.4 | -9.1 | -10.5 | -10.5 | -10.5 | -9.1 | -10.5 | -10.5 | -9.1 | -10.5 | -10.5 | -9.1 | -10.0±0.7 | |||
| SN00016395 | -10.7 | -10.9 | -9.1 | -10.6 | -10.9 | -8.9 | -10.1 | -8.7 | -10.9 | -10.1 | -10.9 | -8.8 | -10.1 | -10.9 | -9.1 | -10.1 | -10.9 | -8.6 | -10.0±0.9 | |||
| SN00041665 | -10.4 | -10.8 | -8.9 | -10.3 | -10.8 | -9.0 | -10.3 | -8.9 | -10.8 | -10.3 | -10.8 | -8.9 | -10.3 | -10.8 | -8.9 | -10.3 | -10.8 | -8.9 | -10.0±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 | |||||
| SN00011708 | -10.0 | -8.3 | -9.2 | -9.2 | -8.4 | -9.7 | -9.1±0.6 | |||
| SN00016059 | -9.0 | -9.2 | -9.0 | -8.9 | -9.0 | -9.7 | -9.1±0.3 | |||
| SN00018609 | -9.8 | -8.5 | -9.2 | -8.3 | -9.0 | -10.0 | -9.1±0.6 | |||
| SN00035425 | -9.0 | -9.0 | -9.4 | -8.4 | -9.0 | -10.0 | -9.1±0.5 | |||
| SN00092196 | -9.1 | -9.3 | -9.0 | -9.0 | -7.8 | -10.6 | -9.1±0.8 | |||
| SN00092383 | -8.4 | -9.6 | -9.2 | -8.7 | -8.7 | -10.2 | -9.1±0.6 | |||
| SN00092384 | -8.9 | -10.0 | -9.0 | -9.0 | -7.9 | -10.0 | -9.1±0.7 | |||
| SN00135413 | -9.9 | -9.6 | -8.9 | -8.9 | -8.0 | -9.5 | -9.1±0.6 | |||
| SN00004182 | -9.5 | -9.0 | -9.2 | -9.3 | -8.5 | -9.2 | -9.1±0.3 | |||
| SN00010270 | -9.2 | -9.4 | -8.9 | -9.0 | -9.0 | -9.2 | -9.1±0.2 | |||
| SN00012150 | -9.2 | -9.3 | -9.1 | -9.1 | -9.1 | -8.9 | -9.1±0.1 | |||
| SN00013203 | -8.6 | -9.2 | -9.3 | -9.3 | -8.5 | -9.8 | -9.1±0.4 | |||
| SN00057230 | -9.2 | -9.4 | -8.7 | -9.2 | -7.6 | -10.6 | -9.1±0.9 | |||
| SN00058513 | -9.3 | -8.8 | -9.0 | -8.5 | -9.0 | -10.1 | -9.1±0.5 | |||
| SN00078949 | -9.4 | -9.6 | -9.1 | -9.0 | -8.5 | -9.1 | -9.1±0.3 | |||
| SN00082201 | -9.1 | -9.4 | -9.0 | -8.7 | -8.0 | -10.5 | -9.1±0.8 | |||
| SN00091530 | -8.9 | -10.2 | -9.0 | -9.0 | -8.0 | -9.6 | -9.1±0.7 | |||
| SN00091818 | -8.8 | -9.7 | -8.7 | -8.3 | -8.6 | -10.6 | -9.1±0.8 | |||
| SN00115931 | -10.0 | -9.0 | -9.0 | -8.6 | -8.5 | -9.6 | -9.1±0.5 | |||
| SN00091908 | -8.8 | -10.0 | -8.7 | -8.4 | -7.9 | -10.9 | -9.1±1.0 | |||
| SN00092172 | -9.4 | -9.5 | -8.8 | -8.7 | -7.8 | -10.5 | -9.1±0.8 | |||
| SN00115188 | -9.3 | -9.7 | -8.8 | -8.1 | -7.9 | -10.9 | -9.1±1.0 | |||
| SN00115445 | -9.5 | -9.0 | -9.4 | -8.4 | -9.0 | -9.4 | -9.1±0.4 | |||
| SN00397066 | -8.6 | -11.1 | -8.0 | -7.8 | -7.8 | -11.4 | -9.1±1.5 | |||
| SN00057446 | -9.6 | -8.9 | -9.3 | -8.3 | -8.8 | -9.7 | -9.1±0.5 | |||
| 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 | |||||
| SN00031782 | -10.8 | -10.5 | -9.1 | -10.1 | -10.8 | -9.3 | -10.2 | -10.5 | -10.5 | -10.2±0.6 | |||
| SN00081330 | -10.6 | -10.8 | -9.3 | -10.0 | -10.6 | -9.2 | -10.0 | -10.8 | -10.5 | -10.2±0.6 | |||
| SN00135413 | -10.4 | -10.7 | -9.3 | -10.1 | -10.5 | -9.3 | -10.1 | -10.9 | -10.5 | -10.2±0.6 | |||
| SN00083209 | -10.5 | -11.0 | -8.9 | -10.2 | -10.5 | -8.9 | -10.2 | -11.1 | -10.5 | -10.2±0.8 | |||
| SN00004095 | -10.6 | -9.9 | -9.2 | -11.1 | -10.6 | -8.6 | -11.1 | -9.9 | -10.7 | -10.2±0.9 | |||
| SN00008556 | -10.2 | -11.5 | -8.8 | -9.4 | -10.2 | -8.7 | -10.6 | -11.4 | -10.9 | -10.2±1.0 | |||
| SN00014018 | -10.5 | -11.5 | -8.4 | -10.0 | -10.5 | -8.4 | -10.4 | -11.5 | -10.5 | -10.2±1.1 | |||
| SN00016790 | -10.7 | -10.4 | -9.4 | -10.3 | -10.4 | -9.4 | -10.3 | -10.4 | -10.4 | -10.2±0.5 | |||
| SN00104033 | -11.0 | -11.1 | -8.7 | -9.4 | -11.0 | -8.7 | -9.4 | -11.1 | -11.3 | -10.2±1.1 | |||
| SN00082708 | -9.8 | -11.7 | -8.9 | -10.8 | -9.8 | -8.9 | -10.5 | -11.7 | -9.5 | -10.2±1.1 | |||
| SN00004182 | -11.8 | -10.8 | -9.0 | -9.9 | -10.3 | -9.0 | -9.9 | -10.8 | -10.1 | -10.2±0.9 | |||
| SN00011766 | -10.5 | -10.4 | -9.4 | -10.3 | -10.5 | -9.3 | -10.3 | -10.4 | -10.5 | -10.2±0.5 | |||
| SN00136834 | -9.9 | -11.1 | -8.5 | -11.3 | -10.0 | -8.4 | -11.3 | -11.1 | -10.0 | -10.2±1.1 | |||
| SN00078949 | -10.9 | -11.1 | -8.6 | -9.8 | -11.0 | -8.6 | -9.8 | -11.3 | -10.4 | -10.2±1.0 | |||
| SN00004151 | -11.4 | -10.6 | -8.5 | -9.7 | -11.4 | -8.7 | -9.7 | -10.6 | -10.9 | -10.2±1.1 | |||
| SN00057241 | -10.9 | -10.8 | -9.2 | -9.5 | -10.9 | -9.1 | -9.5 | -10.8 | -10.8 | -10.2±0.8 | |||
| SN00078790 | -11.2 | -10.6 | -8.5 | -10.2 | -10.5 | -8.5 | -10.2 | -10.6 | -11.2 | -10.2±1.0 | |||
| SN00081675 | -10.5 | -11.1 | -8.9 | -10.5 | -9.7 | -8.9 | -10.6 | -11.1 | -10.2 | -10.2±0.8 | |||
| SN00089685 | -10.9 | -10.6 | -8.5 | -10.5 | -10.8 | -8.3 | -10.5 | -10.5 | -10.9 | -10.2±1.0 | |||
| SN00090866 | -10.3 | -10.7 | -9.5 | -9.9 | -10.3 | -9.5 | -10.3 | -10.7 | -10.3 | -10.2±0.4 | |||
| SN00092318 | -10.5 | -11.2 | -8.4 | -10.4 | -10.5 | -8.4 | -10.4 | -11.2 | -10.5 | -10.2±1.1 | |||
| SN00115523 | -11.0 | -10.5 | -8.5 | -10.5 | -10.9 | -8.0 | -10.7 | -10.5 | -10.9 | -10.2±1.1 | |||
| SN00058281 | -10.7 | -10.6 | -8.5 | -10.6 | -10.7 | -8.5 | -10.6 | -10.6 | -10.7 | -10.2±0.9 | |||
| SN00243492 | -10.7 | -10.9 | -8.8 | -10.0 | -10.6 | -8.8 | -10.0 | -10.9 | -10.7 | -10.2±0.8 | |||
| SN00004434 | -10.9 | -11.7 | -8.4 | -9.5 | -10.9 | -7.9 | -9.5 | -11.7 | -10.9 | -10.2±1.4 | |||
