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 | |||||
| SN00073623 | -9.7 | -9.0 | -10.7 | -9.7 | -9.0 | -10.7 | -9.8±0.8 | |||
| SN00091553 | -10.2 | -9.1 | -10.1 | -10.2 | -9.1 | -10.1 | -9.8±0.5 | |||
| SN00092392 | -9.0 | -9.6 | -10.4 | -9.8 | -9.6 | -10.4 | -9.8±0.5 | |||
| SN00095596 | -9.5 | -9.7 | -10.3 | -9.4 | -9.6 | -10.3 | -9.8±0.4 | |||
| SN00298958 | -9.1 | -9.1 | -11.2 | -9.1 | -9.1 | -11.2 | -9.8±1.1 | |||
| SN00004182 | -9.8 | -9.1 | -10.4 | -9.9 | -9.1 | -10.4 | -9.8±0.6 | |||
| SN00005545 | -9.2 | -8.9 | -11.3 | -9.1 | -8.9 | -11.3 | -9.8±1.2 | |||
| SN00010281 | -9.7 | -9.3 | -10.3 | -9.7 | -9.4 | -10.3 | -9.8±0.4 | |||
| SN00016189 | -9.2 | -9.4 | -10.7 | -9.2 | -9.5 | -10.7 | -9.8±0.7 | |||
| SN00018892 | -9.4 | -9.3 | -10.7 | -9.5 | -9.1 | -10.7 | -9.8±0.7 | |||
| SN00023749 | -9.8 | -9.2 | -10.4 | -9.6 | -9.3 | -10.4 | -9.8±0.5 | |||
| SN00023792 | -8.9 | -9.9 | -10.5 | -9.0 | -9.9 | -10.5 | -9.8±0.7 | |||
| SN00082346 | -9.3 | -9.0 | -11.0 | -9.3 | -9.2 | -10.9 | -9.8±0.9 | |||
| SN00092198 | -9.5 | -9.2 | -10.6 | -9.5 | -9.3 | -10.6 | -9.8±0.6 | |||
| SN00097424 | -10.3 | -8.5 | -10.5 | -10.3 | -8.6 | -10.5 | -9.8±1.0 | |||
| SN00396671 | -9.8 | -8.9 | -10.7 | -9.8 | -8.9 | -10.6 | -9.8±0.8 | |||
| SN00009871 | -9.4 | -9.6 | -10.3 | -9.4 | -9.6 | -10.3 | -9.8±0.4 | |||
| SN00069412 | -9.8 | -8.8 | -10.7 | -9.8 | -8.8 | -10.7 | -9.8±0.9 | |||
| SN00082479 | -10.1 | -9.3 | -9.9 | -10.1 | -9.3 | -9.9 | -9.8±0.4 | |||
| SN00082672 | -9.7 | -9.2 | -10.3 | -9.9 | -9.1 | -10.4 | -9.8±0.5 | |||
| SN00084563 | -9.1 | -9.1 | -11.1 | -9.1 | -9.1 | -11.1 | -9.8±1.0 | |||
| SN00115949 | -9.7 | -9.3 | -10.2 | -9.5 | -9.7 | -10.2 | -9.8±0.4 | |||
| SN00141858 | -9.8 | -8.8 | -10.7 | -9.8 | -8.8 | -10.7 | -9.8±0.9 | |||
| SN00149500 | -9.5 | -9.4 | -10.5 | -9.5 | -9.3 | -10.4 | -9.8±0.5 | |||
| SN00267107 | -9.8 | -9.0 | -10.5 | -9.8 | -9.0 | -10.5 | -9.8±0.7 | |||
| 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 | |||||
| SN00115515 | -9.9 | -11.3 | -8.6 | -10.0 | -11.3 | -8.5 | -9.7 | -8.6 | -11.2 | -9.9 | -11.3 | -8.6 | -9.6 | -11.3 | -8.8 | -9.7 | -11.3 | -8.5 | -9.9±1.1 | |||
| SN00026946 | -10.8 | -10.1 | -9.1 | -10.6 | -10.1 | -9.2 | -10.4 | -9.1 | -10.1 | -10.4 | -10.1 | -9.0 | -10.4 | -10.0 | -9.2 | -10.4 | -10.1 | -9.0 | -9.9±0.6 | |||
| SN00031765 | -10.6 | -10.5 | -8.6 | -10.6 | -10.5 | -8.0 | -10.7 | -8.6 | -10.8 | -10.6 | -10.7 | -8.8 | -10.5 | -10.5 | -8.5 | -10.7 | -10.5 | -8.4 | -9.9±1.0 | |||
| SN00396671 | -9.7 | -10.9 | -9.1 | -9.7 | -10.9 | -9.1 | -9.7 | -9.1 | -10.9 | -9.7 | -10.9 | -9.1 | -9.6 | -10.9 | -9.1 | -9.7 | -10.9 | -9.1 | -9.9±0.8 | |||
| SN00016190 | -9.7 | -11.1 | -9.0 | -9.7 | -11.0 | -9.0 | -9.6 | -9.0 | -11.1 | -9.6 | -11.0 | -9.0 | -9.6 | -11.0 | -9.0 | -9.6 | -11.1 | -9.0 | -9.9±0.9 | |||
| SN00016788 | -11.1 | -10.6 | -7.6 | -11.1 | -10.6 | -8.6 | -11.1 | -7.6 | -10.6 | -11.2 | -10.6 | -7.6 | -11.1 | -10.6 | -7.6 | -11.1 | -10.6 | -8.8 | -9.9±1.5 | |||
| SN00088106 | -10.1 | -10.7 | -9.1 | -10.1 | -10.7 | -9.2 | -9.7 | -9.1 | -10.7 | -9.7 | -10.7 | -9.2 | -9.7 | -10.7 | -9.1 | -9.7 | -10.7 | -9.2 | -9.9±0.7 | |||
| SN00225342 | -10.2 | -11.6 | -8.4 | -10.0 | -11.6 | -8.6 | -9.1 | -8.6 | -11.6 | -10.1 | -11.6 | -8.4 | -9.1 | -11.6 | -8.6 | -9.1 | -11.6 | -8.3 | -9.9±1.4 | |||
| SN00005485 | -10.4 | -10.8 | -8.9 | -10.4 | -10.8 | -8.9 | -9.6 | -9.0 | -10.8 | -9.5 | -10.9 | -9.0 | -9.5 | -10.8 | -8.9 | -10.2 | -10.8 | -8.8 | -9.9±0.8 | |||
| SN00014051 | -10.4 | -10.4 | -8.9 | -10.4 | -10.4 | -8.9 | -10.4 | -8.9 | -10.4 | -10.4 | -10.4 | -8.9 | -10.4 | -10.4 | -8.9 | -10.4 | -10.4 | -8.7 | -9.9±0.7 | |||
| SN00015693 | -10.8 | -9.9 | -9.1 | -10.8 | -9.8 | -9.0 | -10.8 | -9.0 | -9.8 | -10.8 | -9.8 | -9.2 | -10.8 | -9.8 | -9.1 | -10.8 | -9.8 | -8.9 | -9.9±0.7 | |||
| SN00035417 | -9.6 | -10.9 | -9.3 | -9.4 | -10.9 | -9.3 | -9.5 | -9.3 | -10.9 | -9.4 | -10.8 | -9.3 | -9.5 | -10.9 | -9.3 | -9.4 | -10.9 | -9.3 | -9.9±0.7 | |||
| SN00057446 | -10.4 | -10.4 | -9.0 | -10.5 | -10.4 | -9.1 | -10.2 | -9.1 | -10.4 | -10.2 | -10.4 | -9.1 | -10.1 | -10.4 | -8.7 | -10.1 | -10.3 | -9.1 | -9.9±0.6 | |||
| SN00062382 | -10.2 | -11.1 | -8.3 | -10.3 | -11.1 | -8.3 | -10.2 | -8.3 | -11.1 | -10.2 | -11.1 | -8.4 | -10.2 | -11.1 | -8.3 | -10.2 | -11.1 | -8.4 | -9.9±1.2 | |||
| SN00097159 | -9.8 | -11.0 | -8.8 | -9.8 | -10.8 | -8.9 | -9.7 | -8.8 | -11.1 | -9.8 | -11.1 | -8.8 | -9.8 | -11.1 | -8.9 | -9.8 | -11.1 | -8.8 | -9.9±0.9 | |||
| SN00168513 | -10.7 | -10.2 | -8.7 | -10.7 | -10.2 | -8.8 | -10.7 | -8.8 | -10.2 | -10.7 | -10.2 | -8.8 | -10.7 | -10.2 | -8.8 | -10.7 | -10.2 | -8.6 | -9.9±0.9 | |||
| SN00355739 | -10.8 | -10.4 | -8.7 | -10.5 | -10.8 | -8.7 | -10.5 | -8.6 | -10.4 | -10.4 | -10.4 | -8.8 | -10.4 | -10.4 | -8.7 | -10.4 | -10.4 | -8.6 | -9.9±0.9 | |||
| SN00028990 | -9.7 | -10.9 | -8.9 | -9.7 | -10.9 | -8.9 | -9.8 | -8.9 | -10.9 | -9.7 | -10.9 | -9.0 | -9.8 | -10.9 | -9.1 | -9.8 | -10.9 | -9.1 | -9.9±0.8 | |||
| SN00091818 | -10.3 | -10.9 | -8.9 | -10.3 | -10.8 | -8.9 | -9.6 | -8.9 | -10.9 | -9.6 | -10.9 | -8.9 | -9.7 | -10.9 | -8.9 | -9.6 | -10.9 | -8.9 | -9.9±0.9 | |||
| SN00272029 | -9.4 | -11.3 | -9.0 | -9.3 | -11.3 | -9.0 | -9.3 | -9.0 | -11.3 | -9.4 | -11.3 | -9.0 | -9.3 | -11.3 | -9.0 | -9.3 | -11.3 | -9.0 | -9.9±1.0 | |||
| SN00023798 | -11.2 | -10.5 | -8.7 | -11.3 | -10.5 | -8.7 | -10.9 | -8.5 | -10.5 | -9.8 | -10.5 | -8.9 | -9.7 | -10.5 | -8.3 | -9.8 | -10.5 | -8.9 | -9.9±1.0 | |||
| SN00073624 | -10.3 | -9.9 | -9.4 | -10.3 | -10.1 | -9.4 | -10.3 | -9.4 | -10.1 | -10.3 | -10.1 | -9.4 | -10.3 | -10.1 | -8.5 | -10.3 | -10.1 | -9.4 | -9.9±0.5 | |||
| SN00157365 | -10.3 | -10.5 | -8.8 | -10.3 | -10.5 | -8.8 | -10.4 | -8.8 | -10.5 | -10.3 | -10.5 | -8.8 | -10.3 | -10.5 | -8.8 | -10.4 | -10.5 | -8.7 | -9.9±0.8 | |||
| SN00022388 | -10.5 | -10.7 | -8.3 | -10.6 | -10.7 | -8.6 | -10.6 | -8.3 | -10.7 | -10.5 | -10.7 | -8.6 | -10.5 | -10.7 | -8.2 | -10.5 | -10.7 | -8.3 | -9.9±1.1 | |||
| SN00257555 | -10.4 | -10.1 | -9.4 | -10.4 | -10.1 | -9.4 | -9.8 | -9.4 | -10.1 | -9.8 | -10.1 | -9.4 | -9.9 | -10.1 | -9.4 | -10.4 | -10.1 | -9.4 | -9.9±0.4 | |||
| 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 | |||||
| SN00295359 | -8.9 | -9.1 | -9.1 | -9.1 | -9.2 | -8.8 | -9.0±0.1 | |||
| SN00375686 | -9.5 | -9.4 | -9.0 | -9.3 | -8.5 | -8.5 | -9.0±0.4 | |||
| SN00010264 | -9.0 | -8.8 | -9.2 | -9.2 | -9.3 | -8.6 | -9.0±0.2 | |||
| SN00012790 | -9.3 | -10.4 | -8.4 | -8.5 | -9.0 | -8.5 | -9.0±0.7 | |||
| SN00027246 | -9.0 | -9.0 | -9.1 | -8.8 | -8.3 | -9.9 | -9.0±0.5 | |||
| SN00074091 | -9.8 | -9.8 | -8.8 | -8.8 | -8.7 | -8.2 | -9.0±0.6 | |||
| SN00091942 | -8.5 | -9.0 | -9.1 | -9.2 | -8.7 | -9.6 | -9.0±0.4 | |||
| SN00092057 | -8.8 | -9.7 | -8.6 | -8.6 | -8.3 | -10.1 | -9.0±0.7 | |||
| SN00092244 | -8.6 | -9.9 | -8.7 | -8.5 | -7.6 | -10.8 | -9.0±1.0 | |||
| SN00103392 | -9.0 | -9.6 | -9.3 | -8.2 | -8.5 | -9.5 | -9.0±0.5 | |||
| SN00004141 | -9.4 | -10.1 | -9.2 | -9.2 | -7.8 | -8.4 | -9.0±0.7 | |||
| SN00004434 | -9.1 | -9.2 | -9.3 | -9.1 | -8.7 | -8.7 | -9.0±0.2 | |||
| SN00019580 | -9.4 | -8.7 | -8.7 | -8.5 | -8.5 | -10.3 | -9.0±0.6 | |||
| SN00052648 | -9.1 | -8.5 | -8.9 | -7.9 | -8.9 | -10.8 | -9.0±0.9 | |||
| SN00092058 | -8.8 | -9.5 | -8.6 | -8.5 | -8.4 | -10.3 | -9.0±0.7 | |||
| SN00102123 | -8.4 | -10.0 | -8.4 | -8.4 | -8.6 | -10.3 | -9.0±0.8 | |||
| SN00103411 | -9.4 | -9.6 | -8.9 | -8.9 | -7.6 | -9.7 | -9.0±0.7 | |||
| SN00103455 | -9.2 | -8.3 | -8.7 | -8.7 | -9.2 | -10.0 | -9.0±0.5 | |||
| SN00113171 | -9.1 | -10.1 | -8.5 | -8.2 | -8.2 | -10.0 | -9.0±0.8 | |||
| SN00130125 | -9.7 | -9.2 | -9.2 | -8.1 | -8.2 | -9.7 | -9.0±0.6 | |||
| SN00316510 | -9.1 | -9.2 | -8.9 | -8.7 | -8.4 | -9.8 | -9.0±0.4 | |||
| SN00008610 | -9.3 | -8.8 | -8.8 | -8.9 | -8.1 | -10.1 | -9.0±0.6 | |||
| SN00052263 | -9.2 | -9.5 | -8.9 | -8.3 | -8.2 | -9.9 | -9.0±0.6 | |||
| SN00011766 | -9.4 | -9.3 | -9.0 | -9.0 | -8.4 | -8.9 | -9.0±0.3 | |||
| SN00016185 | -9.3 | -9.7 | -8.0 | -8.0 | -8.8 | -10.2 | -9.0±0.8 | |||
| 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 | |||||
| SN00056883 | -10.5 | -10.6 | -8.6 | -10.0 | -10.5 | -8.6 | -10.6 | -10.6 | -10.5 | -10.1±0.8 | |||
| SN00061621 | -10.1 | -10.8 | -9.5 | -9.9 | -10.1 | -9.5 | -9.9 | -10.7 | -10.0 | -10.1±0.5 | |||
| SN00077676 | -11.0 | -11.0 | -8.9 | -8.9 | -11.0 | -9.0 | -8.9 | -11.0 | -10.8 | -10.1±1.1 | |||
| SN00093850 | -10.4 | -11.0 | -9.0 | -9.5 | -10.4 | -8.8 | -10.1 | -11.0 | -10.3 | -10.1±0.8 | |||
| SN00274797 | -10.9 | -10.1 | -8.2 | -10.6 | -10.9 | -8.2 | -10.6 | -10.1 | -10.9 | -10.1±1.1 | |||
| SN00315215 | -10.1 | -11.3 | -7.9 | -10.9 | -10.1 | -7.9 | -10.9 | -11.3 | -10.1 | -10.1±1.3 | |||
| SN00004142 | -10.3 | -11.2 | -8.3 | -10.2 | -10.3 | -8.3 | -10.2 | -11.3 | -10.3 | -10.0±1.1 | |||
| SN00015518 | -10.9 | -10.5 | -9.2 | -10.2 | -9.5 | -9.2 | -10.2 | -10.6 | -10.1 | -10.0±0.6 | |||
| SN00016050 | -9.8 | -10.0 | -9.9 | -10.2 | -10.3 | -9.9 | -10.2 | -10.0 | -10.1 | -10.0±0.2 | |||
| SN00035034 | -10.9 | -10.5 | -8.5 | -9.9 | -11.0 | -8.4 | -9.9 | -10.4 | -10.9 | -10.0±1.0 | |||
| SN00041666 | -11.1 | -10.1 | -8.6 | -9.6 | -11.1 | -8.6 | -9.6 | -10.6 | -11.1 | -10.0±1.0 | |||
| SN00093852 | -9.6 | -11.0 | -9.1 | -10.5 | -9.6 | -9.0 | -10.4 | -11.1 | -10.1 | -10.0±0.8 | |||
| SN00154919 | -9.6 | -11.2 | -9.2 | -10.4 | -9.6 | -9.2 | -10.4 | -11.2 | -9.6 | -10.0±0.8 | |||
| SN00031975 | -10.3 | -10.9 | -8.7 | -9.9 | -10.4 | -8.8 | -10.0 | -10.9 | -10.4 | -10.0±0.8 | |||
| SN00035425 | -10.7 | -10.5 | -8.0 | -10.2 | -10.8 | -8.6 | -10.3 | -10.5 | -10.7 | -10.0±1.0 | |||
| SN00081691 | -10.9 | -11.7 | -8.8 | -9.4 | -9.8 | -8.8 | -9.7 | -11.0 | -10.2 | -10.0±1.0 | |||
| SN00004137 | -10.0 | -10.7 | -8.5 | -10.3 | -10.0 | -8.5 | -10.3 | -10.7 | -11.3 | -10.0±1.0 | |||
| SN00073624 | -10.3 | -10.6 | -8.7 | -10.5 | -10.3 | -8.7 | -10.4 | -10.6 | -10.2 | -10.0±0.8 | |||
| SN00082480 | -9.9 | -10.7 | -9.5 | -9.6 | -10.0 | -9.6 | -9.6 | -10.6 | -10.8 | -10.0±0.5 | |||
| SN00091934 | -10.3 | -11.5 | -8.1 | -10.1 | -10.3 | -8.1 | -10.6 | -11.5 | -9.8 | -10.0±1.2 | |||
| SN00134455 | -9.8 | -10.7 | -9.7 | -10.0 | -9.6 | -9.7 | -10.0 | -10.6 | -10.2 | -10.0±0.4 | |||
| SN00338009 | -10.7 | -10.2 | -8.8 | -10.1 | -10.7 | -8.8 | -10.1 | -10.2 | -10.7 | -10.0±0.7 | |||
| SN00248635 | -10.6 | -10.8 | -8.7 | -9.7 | -10.6 | -8.7 | -9.8 | -10.8 | -10.6 | -10.0±0.9 | |||
| SN00004094 | -10.3 | -10.9 | -8.6 | -10.2 | -10.3 | -8.6 | -10.2 | -10.9 | -10.2 | -10.0±0.9 | |||
| SN00008383 | -10.9 | -10.7 | -8.5 | -9.5 | -10.9 | -8.5 | -9.6 | -10.7 | -10.9 | -10.0±1.0 | |||
