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 | |||||
| SN00018926 | -9.1 | -10.1 | -9.9 | -9.1 | -10.1 | -10.1 | -9.7±0.5 | |||
| SN00076390 | -9.8 | -9.2 | -10.2 | -9.8 | -9.2 | -10.2 | -9.7±0.5 | |||
| SN00091606 | -9.5 | -9.2 | -10.5 | -9.5 | -9.2 | -10.5 | -9.7±0.6 | |||
| SN00092171 | -9.4 | -9.4 | -10.3 | -9.3 | -9.3 | -10.7 | -9.7±0.6 | |||
| SN00095084 | -9.5 | -9.1 | -10.6 | -9.5 | -9.1 | -10.6 | -9.7±0.7 | |||
| SN00103392 | -9.7 | -9.2 | -10.1 | -10.2 | -9.1 | -10.1 | -9.7±0.5 | |||
| SN00154299 | -9.5 | -8.7 | -11.0 | -9.5 | -8.7 | -11.0 | -9.7±1.0 | |||
| SN00372385 | -9.8 | -8.7 | -10.6 | -9.8 | -8.9 | -10.6 | -9.7±0.8 | |||
| SN00004151 | -9.7 | -9.1 | -10.3 | -9.8 | -9.2 | -10.3 | -9.7±0.5 | |||
| SN00011801 | -9.2 | -9.2 | -10.8 | -9.2 | -9.2 | -10.8 | -9.7±0.8 | |||
| SN00018407 | -9.7 | -9.4 | -10.0 | -9.7 | -9.6 | -10.0 | -9.7±0.2 | |||
| SN00024455 | -9.7 | -9.6 | -9.9 | -9.7 | -9.6 | -9.9 | -9.7±0.1 | |||
| SN00090127 | -9.3 | -9.1 | -10.7 | -9.5 | -9.1 | -10.7 | -9.7±0.8 | |||
| SN00115153 | -9.7 | -9.0 | -10.5 | -9.8 | -8.9 | -10.5 | -9.7±0.7 | |||
| SN00357122 | -9.3 | -9.8 | -10.1 | -9.3 | -9.8 | -10.1 | -9.7±0.4 | |||
| SN00364348 | -9.2 | -9.2 | -10.8 | -9.2 | -9.2 | -10.8 | -9.7±0.8 | |||
| SN00376019 | -9.5 | -8.9 | -10.7 | -9.5 | -9.0 | -10.8 | -9.7±0.8 | |||
| SN00014314 | -10.3 | -8.9 | -9.9 | -10.4 | -8.9 | -9.9 | -9.7±0.7 | |||
| SN00016006 | -9.6 | -9.4 | -10.1 | -9.7 | -9.4 | -10.1 | -9.7±0.3 | |||
| SN00021684 | -9.4 | -9.2 | -10.4 | -9.6 | -9.2 | -10.5 | -9.7±0.6 | |||
| SN00025122 | -10.4 | -8.9 | -10.0 | -10.1 | -9.0 | -9.9 | -9.7±0.6 | |||
| SN00090128 | -9.7 | -8.8 | -10.7 | -9.7 | -8.9 | -10.5 | -9.7±0.8 | |||
| SN00097717 | -9.3 | -9.0 | -10.9 | -9.4 | -8.9 | -10.8 | -9.7±0.9 | |||
| SN00151423 | -9.4 | -8.7 | -11.1 | -9.3 | -8.7 | -11.1 | -9.7±1.1 | |||
| SN00242953 | -10.2 | -9.6 | -9.3 | -10.2 | -9.6 | -9.4 | -9.7±0.4 | |||
| 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 | |||||
| SN00100886 | -10.5 | -10.7 | -8.9 | -10.5 | -10.7 | -8.9 | -9.7 | -8.9 | -10.7 | -9.6 | -10.7 | -8.9 | -9.7 | -10.7 | -8.9 | -9.7 | -10.7 | -8.9 | -9.9±0.8 | |||
| SN00158270 | -10.7 | -10.1 | -8.8 | -10.6 | -10.1 | -8.8 | -10.7 | -8.8 | -10.1 | -10.7 | -10.1 | -8.7 | -10.7 | -10.0 | -8.8 | -10.7 | -10.1 | -8.8 | -9.9±0.8 | |||
| SN00011801 | -11.0 | -10.3 | -8.3 | -11.1 | -10.3 | -8.3 | -11.0 | -8.3 | -10.3 | -11.0 | -10.3 | -8.3 | -11.0 | -10.3 | -8.3 | -10.5 | -10.3 | -8.3 | -9.8±1.2 | |||
| SN00012461 | -10.4 | -10.3 | -8.9 | -10.4 | -10.3 | -8.9 | -10.4 | -8.8 | -10.3 | -10.4 | -10.3 | -8.9 | -10.3 | -10.2 | -8.9 | -10.3 | -10.3 | -8.9 | -9.8±0.7 | |||
| SN00033121 | -10.2 | -10.8 | -8.7 | -10.2 | -10.8 | -8.4 | -10.2 | -8.7 | -10.8 | -10.2 | -10.8 | -8.6 | -10.2 | -10.8 | -8.4 | -10.2 | -10.8 | -8.4 | -9.8±1.0 | |||
| SN00097215 | -9.3 | -11.4 | -8.8 | -9.3 | -11.4 | -8.8 | -9.3 | -8.7 | -11.4 | -9.3 | -11.4 | -8.8 | -9.3 | -11.4 | -8.8 | -9.6 | -11.4 | -8.8 | -9.8±1.2 | |||
| SN00023749 | -10.9 | -9.9 | -9.0 | -11.0 | -10.0 | -8.9 | -10.5 | -8.8 | -10.0 | -10.5 | -10.0 | -8.8 | -10.5 | -10.0 | -8.9 | -10.5 | -10.0 | -9.0 | -9.8±0.8 | |||
| SN00027238 | -10.6 | -10.6 | -8.2 | -10.6 | -10.4 | -8.3 | -10.6 | -9.0 | -10.6 | -10.5 | -10.6 | -8.5 | -10.6 | -10.5 | -8.4 | -10.6 | -10.5 | -8.1 | -9.8±1.1 | |||
| SN00095595 | -10.4 | -10.2 | -9.1 | -10.3 | -10.2 | -9.0 | -10.2 | -9.1 | -10.2 | -10.1 | -10.2 | -9.1 | -10.3 | -10.2 | -9.2 | -10.1 | -10.2 | -9.1 | -9.8±0.5 | |||
| SN00023738 | -10.5 | -10.4 | -8.8 | -10.4 | -10.4 | -8.5 | -10.5 | -8.8 | -10.4 | -10.3 | -10.4 | -8.5 | -10.4 | -10.4 | -8.9 | -10.3 | -10.4 | -8.8 | -9.8±0.8 | |||
| SN00081691 | -9.7 | -10.6 | -9.0 | -9.7 | -11.1 | -9.0 | -9.7 | -9.0 | -10.7 | -9.8 | -10.7 | -9.0 | -9.8 | -10.8 | -9.0 | -9.7 | -10.8 | -9.0 | -9.8±0.8 | |||
| SN00083183 | -10.2 | -10.6 | -9.2 | -10.0 | -10.6 | -9.1 | -9.5 | -9.2 | -10.6 | -9.6 | -10.7 | -9.1 | -9.6 | -10.6 | -9.1 | -9.6 | -10.6 | -9.2 | -9.8±0.6 | |||
| SN00090125 | -10.4 | -10.7 | -9.2 | -9.6 | -10.7 | -9.2 | -9.6 | -9.3 | -10.7 | -9.7 | -10.7 | -9.2 | -8.7 | -10.7 | -9.2 | -9.6 | -10.7 | -9.2 | -9.8±0.7 | |||
| SN00012122 | -10.2 | -10.4 | -8.9 | -10.2 | -10.4 | -8.9 | -10.2 | -8.9 | -10.4 | -10.2 | -10.4 | -8.9 | -10.2 | -10.4 | -8.9 | -10.2 | -10.4 | -8.9 | -9.8±0.7 | |||
| SN00018913 | -10.6 | -9.9 | -8.9 | -10.7 | -9.9 | -8.8 | -10.7 | -9.0 | -9.9 | -10.7 | -9.9 | -8.9 | -10.7 | -9.9 | -9.0 | -10.7 | -9.9 | -8.9 | -9.8±0.7 | |||
| SN00030503 | -8.8 | -11.8 | -8.9 | -8.8 | -11.8 | -8.9 | -8.8 | -8.9 | -11.8 | -8.8 | -11.8 | -8.9 | -8.8 | -11.8 | -8.9 | -8.8 | -11.8 | -8.9 | -9.8±1.4 | |||
| SN00104033 | -9.4 | -10.7 | -9.3 | -9.4 | -11.0 | -9.3 | -9.2 | -9.3 | -11.0 | -9.2 | -11.0 | -9.3 | -9.2 | -11.0 | -9.3 | -9.2 | -10.9 | -9.3 | -9.8±0.8 | |||
| SN00008460 | -10.3 | -10.3 | -9.0 | -10.2 | -10.3 | -9.0 | -9.5 | -9.1 | -10.3 | -10.3 | -10.3 | -9.1 | -10.3 | -10.3 | -9.1 | -10.3 | -10.3 | -9.0 | -9.8±0.6 | |||
| SN00016396 | -10.2 | -10.7 | -9.0 | -10.2 | -10.8 | -8.8 | -10.2 | -8.2 | -10.7 | -10.2 | -10.8 | -8.2 | -10.1 | -10.7 | -8.3 | -10.2 | -10.8 | -8.9 | -9.8±1.0 | |||
| SN00082346 | -10.0 | -10.7 | -8.7 | -10.1 | -10.8 | -8.7 | -10.0 | -8.7 | -10.8 | -10.0 | -10.8 | -8.7 | -10.0 | -10.8 | -8.7 | -10.0 | -10.8 | -8.7 | -9.8±0.9 | |||
| SN00098757 | -9.7 | -10.6 | -9.2 | -9.7 | -10.6 | -9.2 | -9.7 | -9.2 | -10.6 | -9.7 | -10.6 | -9.3 | -9.7 | -10.6 | -9.2 | -9.6 | -10.6 | -9.2 | -9.8±0.6 | |||
| SN00116502 | -10.2 | -10.6 | -8.8 | -10.1 | -10.6 | -8.8 | -10.1 | -8.8 | -10.6 | -10.1 | -10.6 | -8.8 | -10.0 | -10.6 | -8.8 | -10.1 | -10.6 | -8.8 | -9.8±0.8 | |||
| SN00076690 | -10.7 | -10.4 | -8.4 | -10.7 | -10.5 | -8.5 | -10.6 | -8.4 | -10.4 | -10.7 | -10.4 | -8.4 | -10.4 | -10.5 | -8.4 | -10.6 | -10.5 | -8.4 | -9.8±1.0 | |||
| SN00004146 | -10.1 | -10.5 | -8.9 | -10.1 | -10.5 | -8.9 | -10.1 | -8.9 | -10.5 | -10.1 | -10.5 | -8.8 | -10.1 | -10.5 | -8.9 | -10.1 | -10.5 | -8.9 | -9.8±0.7 | |||
| SN00013158 | -10.7 | -10.3 | -8.7 | -10.5 | -10.3 | -8.7 | -10.5 | -8.7 | -10.3 | -10.5 | -10.3 | -8.7 | -10.5 | -10.3 | -8.7 | -10.5 | -10.3 | -8.4 | -9.8±0.9 | |||
| 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 | |||||
| SN00045167 | -8.7 | -9.9 | -8.1 | -8.4 | -8.6 | -10.2 | -9.0±0.8 | |||
| SN00057738 | -8.4 | -9.3 | -9.1 | -9.0 | -8.0 | -10.1 | -9.0±0.7 | |||
| SN00387781 | -8.9 | -10.8 | -7.7 | -7.8 | -7.5 | -11.2 | -9.0±1.5 | |||
| SN00003941 | -8.7 | -9.7 | -8.8 | -8.1 | -8.7 | -9.9 | -9.0±0.6 | |||
| SN00012079 | -9.5 | -8.7 | -8.7 | -8.5 | -8.2 | -10.3 | -9.0±0.7 | |||
| SN00014405 | -9.2 | -8.3 | -8.8 | -8.6 | -9.5 | -9.5 | -9.0±0.5 | |||
| SN00015262 | -9.4 | -9.4 | -8.6 | -8.4 | -8.9 | -9.2 | -9.0±0.4 | |||
| SN00016050 | -9.6 | -10.1 | -8.3 | -8.1 | -8.2 | -9.6 | -9.0±0.8 | |||
| SN00016062 | -9.1 | -8.7 | -8.6 | -8.7 | -8.9 | -9.9 | -9.0±0.4 | |||
| SN00033121 | -9.2 | -9.5 | -8.7 | -7.8 | -8.4 | -10.3 | -9.0±0.8 | |||
| SN00054626 | -9.4 | -9.7 | -8.5 | -7.9 | -8.4 | -10.0 | -9.0±0.8 | |||
| SN00080337 | -9.2 | -9.2 | -8.5 | -8.4 | -8.7 | -9.9 | -9.0±0.5 | |||
| SN00084563 | -9.1 | -9.6 | -9.1 | -8.6 | -8.5 | -9.0 | -9.0±0.4 | |||
| SN00250495 | -8.5 | -10.2 | -8.5 | -8.6 | -9.1 | -9.0 | -9.0±0.6 | |||
| SN00396968 | -8.9 | -9.2 | -9.0 | -8.5 | -8.7 | -9.6 | -9.0±0.4 | |||
| SN00004108 | -9.2 | -9.5 | -8.9 | -9.1 | -8.1 | -9.0 | -9.0±0.4 | |||
| SN00014335 | -9.5 | -8.9 | -9.3 | -8.9 | -8.7 | -8.5 | -9.0±0.3 | |||
| SN00014406 | -8.9 | -9.4 | -8.5 | -8.4 | -8.5 | -10.1 | -9.0±0.6 | |||
| SN00016047 | -9.4 | -10.5 | -8.4 | -8.1 | -8.4 | -9.0 | -9.0±0.8 | |||
| SN00021684 | -9.0 | -9.0 | -9.1 | -8.1 | -8.4 | -10.2 | -9.0±0.7 | |||
| SN00021856 | -9.0 | -8.9 | -9.3 | -9.3 | -8.0 | -9.3 | -9.0±0.5 | |||
| SN00022762 | -8.9 | -8.6 | -8.7 | -8.2 | -8.6 | -10.8 | -9.0±0.8 | |||
| SN00023754 | -9.4 | -8.8 | -8.8 | -8.8 | -8.5 | -9.5 | -9.0±0.4 | |||
| SN00026459 | -8.8 | -9.6 | -8.8 | -8.9 | -8.9 | -8.8 | -9.0±0.3 | |||
| SN00026608 | -8.7 | -8.8 | -9.1 | -8.1 | -8.9 | -10.2 | -9.0±0.6 | |||
| 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 | |||||
| SN00093834 | -10.7 | -10.4 | -8.2 | -10.3 | -10.7 | -8.3 | -10.3 | -10.4 | -10.7 | -10.0±1.0 | |||
| SN00097347 | -10.5 | -10.7 | -7.9 | -10.4 | -10.4 | -7.9 | -10.4 | -10.7 | -11.1 | -10.0±1.2 | |||
| SN00097588 | -10.4 | -10.5 | -8.4 | -10.3 | -10.4 | -8.3 | -10.3 | -10.5 | -10.9 | -10.0±1.0 | |||
| SN00098593 | -10.5 | -11.0 | -8.4 | -10.0 | -10.5 | -8.3 | -10.0 | -11.0 | -10.3 | -10.0±1.0 | |||
| SN00100817 | -10.1 | -11.3 | -8.5 | -10.0 | -10.1 | -8.5 | -10.0 | -11.3 | -10.2 | -10.0±1.0 | |||
| SN00115949 | -11.2 | -10.7 | -7.9 | -9.6 | -11.0 | -8.4 | -9.4 | -10.7 | -11.1 | -10.0±1.2 | |||
| SN00015262 | -10.4 | -10.5 | -9.0 | -9.9 | -10.5 | -8.9 | -9.5 | -10.7 | -10.6 | -10.0±0.7 | |||
| SN00258234 | -10.3 | -10.9 | -8.1 | -10.5 | -10.3 | -8.1 | -10.5 | -10.9 | -10.3 | -10.0±1.1 | |||
| SN00004092 | -10.4 | -10.4 | -8.8 | -10.2 | -10.4 | -8.8 | -10.2 | -10.4 | -10.3 | -10.0±0.7 | |||
| SN00004108 | -9.4 | -11.2 | -8.7 | -10.4 | -9.5 | -8.7 | -10.3 | -11.2 | -10.5 | -10.0±1.0 | |||
| SN00014335 | -10.8 | -9.7 | -9.2 | -9.7 | -10.8 | -9.2 | -9.7 | -9.8 | -11.0 | -10.0±0.7 | |||
| SN00031768 | -10.3 | -10.5 | -8.9 | -10.1 | -10.3 | -8.9 | -10.2 | -10.4 | -10.3 | -10.0±0.6 | |||
| SN00053517 | -10.0 | -10.8 | -9.2 | -10.1 | -10.0 | -8.8 | -10.1 | -10.9 | -10.0 | -10.0±0.7 | |||
| SN00058082 | -10.1 | -11.2 | -8.8 | -9.8 | -10.5 | -9.2 | -9.7 | -11.2 | -9.4 | -10.0±0.8 | |||
| SN00071205 | -10.2 | -10.6 | -9.4 | -9.5 | -10.2 | -9.6 | -9.5 | -10.7 | -10.2 | -10.0±0.5 | |||
| SN00091637 | -10.9 | -10.2 | -9.0 | -9.4 | -10.9 | -9.0 | -9.4 | -10.2 | -10.9 | -10.0±0.8 | |||
| SN00091999 | -10.6 | -10.4 | -8.8 | -10.3 | -10.5 | -8.0 | -10.3 | -10.4 | -10.6 | -10.0±0.9 | |||
| SN00092197 | -10.9 | -10.7 | -8.1 | -10.1 | -10.9 | -8.1 | -9.7 | -10.7 | -10.7 | -10.0±1.1 | |||
| SN00095596 | -10.9 | -10.6 | -8.5 | -9.2 | -10.9 | -9.1 | -9.2 | -10.6 | -10.9 | -10.0±1.0 | |||
| SN00014435 | -10.3 | -10.6 | -8.8 | -10.0 | -10.3 | -9.0 | -10.0 | -10.6 | -10.3 | -10.0±0.7 | |||
| SN00017038 | -10.7 | -10.7 | -8.7 | -9.5 | -10.7 | -8.4 | -9.7 | -10.8 | -10.7 | -10.0±0.9 | |||
| SN00058230 | -9.5 | -11.2 | -8.9 | -10.2 | -9.3 | -9.2 | -10.1 | -11.2 | -10.3 | -10.0±0.8 | |||
| SN00074089 | -10.3 | -10.5 | -8.3 | -10.6 | -10.3 | -8.3 | -10.6 | -10.5 | -10.5 | -10.0±1.0 | |||
| SN00401695 | -11.2 | -10.5 | -8.0 | -9.9 | -11.2 | -7.7 | -9.8 | -10.5 | -11.1 | -10.0±1.3 | |||
| SN00093847 | -11.0 | -10.4 | -8.2 | -9.9 | -11.0 | -8.2 | -9.9 | -10.4 | -10.8 | -10.0±1.1 | |||
