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 | |||||
| SN00355739 | -10.1 | -8.8 | -10.6 | -10.1 | -9.0 | -10.6 | -9.9±0.8 | |||
| SN00402151 | -9.6 | -9.3 | -10.6 | -9.7 | -9.4 | -10.6 | -9.9±0.6 | |||
| SN00008376 | -9.4 | -9.3 | -10.9 | -9.4 | -9.3 | -10.9 | -9.9±0.8 | |||
| SN00082592 | -10.1 | -9.4 | -10.4 | -9.4 | -9.4 | -10.5 | -9.9±0.5 | |||
| SN00100817 | -9.4 | -9.9 | -10.6 | -9.4 | -9.3 | -10.6 | -9.9±0.6 | |||
| SN00076485 | -9.8 | -9.4 | -10.4 | -9.8 | -9.4 | -10.3 | -9.9±0.4 | |||
| SN00007959 | -10.0 | -9.4 | -10.2 | -10.0 | -9.2 | -10.3 | -9.9±0.4 | |||
| SN00015408 | -10.4 | -8.5 | -10.5 | -10.4 | -8.6 | -10.7 | -9.9±1.0 | |||
| SN00016059 | -9.4 | -8.9 | -11.2 | -9.4 | -9.0 | -11.2 | -9.9±1.1 | |||
| SN00037285 | -9.7 | -9.0 | -10.9 | -9.6 | -9.0 | -10.9 | -9.9±0.9 | |||
| SN00041665 | -9.5 | -9.2 | -10.9 | -9.5 | -9.1 | -10.9 | -9.9±0.8 | |||
| SN00041666 | -9.4 | -8.8 | -11.3 | -9.4 | -8.8 | -11.4 | -9.9±1.2 | |||
| SN00082347 | -9.7 | -9.4 | -10.5 | -9.7 | -9.3 | -10.5 | -9.9±0.5 | |||
| SN00115950 | -9.5 | -9.4 | -10.7 | -9.4 | -9.4 | -10.7 | -9.9±0.7 | |||
| SN00271567 | -9.2 | -9.4 | -11.0 | -9.1 | -9.4 | -11.0 | -9.9±0.9 | |||
| SN00009446 | -9.8 | -8.9 | -10.8 | -9.8 | -8.9 | -10.8 | -9.8±0.9 | |||
| SN00012512 | -10.3 | -9.0 | -10.2 | -10.3 | -8.9 | -10.3 | -9.8±0.7 | |||
| SN00016062 | -9.3 | -9.1 | -11.1 | -9.3 | -9.1 | -11.1 | -9.8±1.0 | |||
| SN00018609 | -10.2 | -9.3 | -10.1 | -10.3 | -9.0 | -10.1 | -9.8±0.5 | |||
| SN00096557 | -9.6 | -9.3 | -10.6 | -9.5 | -9.4 | -10.6 | -9.8±0.6 | |||
| SN00100819 | -10.0 | -8.9 | -10.7 | -10.0 | -8.7 | -10.7 | -9.8±0.9 | |||
| SN00141859 | -9.7 | -9.0 | -10.8 | -9.7 | -9.0 | -10.8 | -9.8±0.8 | |||
| SN00153855 | -10.0 | -9.1 | -10.4 | -10.0 | -9.1 | -10.4 | -9.8±0.6 | |||
| SN00158372 | -9.6 | -9.7 | -10.2 | -9.6 | -9.7 | -10.2 | -9.8±0.3 | |||
| SN00318407 | -9.7 | -8.9 | -10.9 | -9.7 | -8.9 | -10.9 | -9.8±0.9 | |||
| 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 | |||||
| SN00093847 | -10.3 | -10.6 | -9.0 | -10.2 | -10.6 | -8.9 | -10.3 | -8.9 | -10.6 | -10.3 | -10.6 | -9.0 | -10.3 | -10.6 | -9.3 | -10.3 | -10.6 | -9.0 | -10.0±0.7 | |||
| SN00019551 | -10.7 | -10.6 | -8.8 | -10.6 | -10.6 | -9.0 | -10.3 | -8.9 | -10.6 | -10.4 | -10.6 | -8.9 | -10.4 | -10.6 | -8.6 | -10.3 | -10.6 | -8.8 | -10.0±0.8 | |||
| SN00049347 | -10.6 | -10.6 | -8.7 | -10.6 | -10.6 | -8.7 | -10.5 | -8.7 | -10.6 | -10.5 | -10.6 | -8.7 | -10.5 | -10.7 | -8.8 | -10.5 | -10.6 | -8.8 | -10.0±0.9 | |||
| SN00090126 | -10.6 | -11.0 | -9.1 | -9.8 | -11.0 | -9.1 | -9.6 | -9.1 | -11.0 | -9.8 | -10.9 | -9.1 | -9.8 | -11.0 | -9.1 | -9.7 | -10.5 | -9.1 | -10.0±0.8 | |||
| SN00111973 | -10.7 | -10.5 | -8.8 | -10.6 | -10.5 | -8.8 | -10.6 | -8.7 | -10.5 | -10.6 | -10.5 | -8.8 | -10.6 | -10.5 | -8.7 | -10.6 | -10.5 | -8.8 | -10.0±0.9 | |||
| SN00023860 | -11.7 | -10.1 | -9.1 | -11.7 | -10.0 | -9.2 | -10.3 | -8.6 | -10.0 | -10.8 | -10.1 | -9.2 | -10.2 | -10.1 | -8.7 | -10.2 | -10.1 | -9.2 | -10.0±0.9 | |||
| SN00057345 | -10.3 | -11.0 | -9.2 | -10.3 | -11.0 | -8.2 | -10.3 | -8.4 | -11.0 | -10.3 | -11.0 | -8.4 | -10.3 | -11.0 | -8.3 | -10.3 | -11.0 | -8.9 | -10.0±1.1 | |||
| SN00002712 | -10.2 | -11.0 | -8.7 | -10.2 | -11.0 | -8.8 | -10.2 | -8.6 | -11.0 | -10.1 | -11.0 | -8.7 | -10.1 | -11.0 | -8.7 | -10.1 | -11.0 | -8.8 | -10.0±1.0 | |||
| SN00313455 | -9.5 | -11.0 | -9.4 | -9.5 | -11.2 | -9.4 | -9.4 | -9.4 | -11.0 | -9.4 | -11.0 | -9.4 | -9.4 | -11.0 | -9.4 | -9.4 | -11.0 | -9.4 | -10.0±0.8 | |||
| SN00097260 | -10.2 | -11.0 | -8.7 | -10.2 | -11.0 | -8.7 | -10.2 | -8.7 | -11.0 | -10.0 | -11.0 | -8.7 | -10.2 | -11.0 | -8.7 | -10.2 | -11.0 | -8.7 | -10.0±1.0 | |||
| SN00021589 | -10.8 | -10.3 | -8.7 | -10.8 | -10.3 | -8.7 | -10.7 | -9.0 | -10.4 | -10.7 | -10.3 | -8.7 | -10.7 | -10.3 | -8.8 | -10.8 | -10.4 | -8.7 | -10.0±0.9 | |||
| SN00082672 | -10.7 | -10.1 | -9.0 | -10.7 | -10.2 | -9.0 | -10.6 | -8.8 | -10.5 | -10.6 | -10.2 | -9.1 | -10.6 | -10.2 | -9.0 | -10.6 | -10.2 | -9.0 | -10.0±0.7 | |||
| SN00316510 | -10.7 | -10.2 | -9.1 | -10.7 | -10.1 | -9.1 | -10.1 | -9.1 | -10.2 | -10.7 | -10.2 | -9.1 | -10.7 | -10.1 | -9.1 | -10.7 | -10.1 | -9.1 | -10.0±0.7 | |||
| SN00084566 | -10.0 | -11.2 | -8.6 | -10.0 | -11.2 | -8.6 | -10.0 | -8.6 | -11.2 | -10.1 | -11.2 | -8.6 | -10.0 | -11.2 | -8.6 | -10.1 | -11.2 | -8.6 | -9.9±1.1 | |||
| SN00012462 | -10.5 | -11.0 | -8.2 | -10.5 | -11.0 | -8.4 | -10.6 | -8.2 | -11.0 | -10.5 | -11.0 | -8.3 | -10.5 | -11.0 | -8.4 | -10.5 | -11.0 | -8.3 | -9.9±1.2 | |||
| SN00016815 | -10.8 | -10.2 | -9.1 | -10.8 | -10.1 | -9.0 | -10.8 | -9.2 | -10.1 | -10.8 | -10.1 | -9.2 | -10.1 | -10.1 | -8.6 | -10.7 | -10.1 | -9.1 | -9.9±0.7 | |||
| SN00252241 | -11.8 | -11.0 | -8.6 | -10.5 | -11.0 | -8.7 | -9.8 | -8.6 | -11.0 | -9.8 | -11.0 | -8.6 | -9.4 | -11.0 | -8.6 | -9.8 | -11.0 | -8.7 | -9.9±1.1 | |||
| SN00014314 | -10.6 | -10.3 | -8.8 | -10.6 | -10.3 | -9.0 | -10.6 | -9.1 | -10.0 | -10.7 | -10.3 | -8.8 | -10.7 | -10.4 | -8.8 | -10.7 | -10.3 | -8.8 | -9.9±0.8 | |||
| SN00015518 | -10.8 | -10.4 | -8.6 | -10.8 | -10.4 | -8.5 | -10.7 | -8.6 | -10.4 | -10.7 | -10.4 | -8.7 | -10.8 | -10.4 | -8.7 | -10.8 | -10.4 | -8.7 | -9.9±1.0 | |||
| SN00082593 | -10.4 | -10.4 | -9.1 | -10.3 | -10.4 | -9.1 | -10.3 | -9.1 | -10.4 | -10.4 | -10.4 | -9.2 | -10.3 | -10.4 | -8.7 | -10.4 | -10.4 | -9.1 | -9.9±0.7 | |||
| SN00150042 | -10.5 | -10.5 | -8.7 | -10.7 | -10.2 | -8.8 | -10.7 | -8.7 | -10.3 | -10.5 | -10.5 | -8.8 | -10.7 | -10.5 | -8.9 | -10.5 | -10.5 | -8.8 | -9.9±0.8 | |||
| SN00402151 | -9.7 | -10.5 | -9.3 | -9.7 | -10.5 | -9.3 | -10.0 | -9.6 | -10.5 | -9.7 | -10.5 | -9.6 | -10.0 | -10.5 | -9.3 | -10.0 | -10.5 | -9.6 | -9.9±0.5 | |||
| SN00008610 | -10.1 | -10.6 | -8.9 | -10.1 | -10.6 | -9.1 | -10.1 | -9.4 | -10.6 | -10.1 | -10.6 | -9.0 | -10.1 | -10.6 | -9.1 | -10.1 | -10.6 | -9.1 | -9.9±0.6 | |||
| SN00084565 | -10.6 | -10.6 | -8.7 | -10.4 | -10.6 | -8.7 | -10.6 | -8.6 | -10.6 | -10.5 | -10.6 | -8.6 | -10.5 | -10.6 | -8.7 | -10.6 | -10.6 | -8.7 | -9.9±0.9 | |||
| SN00010209 | -11.1 | -10.3 | -9.2 | -11.1 | -10.3 | -9.2 | -9.7 | -9.2 | -10.3 | -9.7 | -10.2 | -9.2 | -10.4 | -10.3 | -9.2 | -9.8 | -10.3 | -9.2 | -9.9±0.6 | |||
| 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 | |||||
| SN00091531 | -9.0 | -10.4 | -9.0 | -8.7 | -8.0 | -9.4 | -9.1±0.7 | |||
| SN00092246 | -9.2 | -9.7 | -8.7 | -8.5 | -8.3 | -10.1 | -9.1±0.6 | |||
| SN00004129 | -9.0 | -9.4 | -9.0 | -9.0 | -8.3 | -9.7 | -9.1±0.4 | |||
| SN00014334 | -10.0 | -8.7 | -9.2 | -8.8 | -8.4 | -9.3 | -9.1±0.5 | |||
| SN00091607 | -8.6 | -9.8 | -8.8 | -8.8 | -8.1 | -10.3 | -9.1±0.7 | |||
| SN00016395 | -9.0 | -9.0 | -9.0 | -8.5 | -8.4 | -10.5 | -9.1±0.7 | |||
| SN00091943 | -9.1 | -9.4 | -8.6 | -8.7 | -8.6 | -10.0 | -9.1±0.5 | |||
| SN00097424 | -9.2 | -8.8 | -9.0 | -9.0 | -8.4 | -10.0 | -9.1±0.5 | |||
| SN00099333 | -9.9 | -9.0 | -8.9 | -9.1 | -8.1 | -9.4 | -9.1±0.5 | |||
| SN00115688 | -9.7 | -9.3 | -8.6 | -8.6 | -8.3 | -9.9 | -9.1±0.6 | |||
| SN00149499 | -9.6 | -9.6 | -8.7 | -8.8 | -8.3 | -9.4 | -9.1±0.5 | |||
| SN00396671 | -8.8 | -10.1 | -8.6 | -8.5 | -8.3 | -10.1 | -9.1±0.7 | |||
| SN00029763 | -8.5 | -10.1 | -9.0 | -8.3 | -8.0 | -10.4 | -9.1±0.9 | |||
| SN00098286 | -8.5 | -9.8 | -9.2 | -9.2 | -7.6 | -10.0 | -9.1±0.8 | |||
| SN00004109 | -9.3 | -9.5 | -8.9 | -8.8 | -8.5 | -9.3 | -9.1±0.3 | |||
| SN00004111 | -9.3 | -9.6 | -8.6 | -8.7 | -8.3 | -9.8 | -9.1±0.6 | |||
| SN00012056 | -10.3 | -9.3 | -8.9 | -8.2 | -8.4 | -9.2 | -9.1±0.7 | |||
| SN00055000 | -8.7 | -9.0 | -8.4 | -8.9 | -8.8 | -10.5 | -9.1±0.7 | |||
| SN00057378 | -9.7 | -9.0 | -8.5 | -8.5 | -8.9 | -9.7 | -9.1±0.5 | |||
| SN00063529 | -8.9 | -9.5 | -8.4 | -9.6 | -7.7 | -10.2 | -9.1±0.8 | |||
| SN00073689 | -9.2 | -9.9 | -8.9 | -8.2 | -8.3 | -9.8 | -9.1±0.7 | |||
| SN00082268 | -8.8 | -9.3 | -8.9 | -8.9 | -7.9 | -10.5 | -9.1±0.8 | |||
| SN00083183 | -10.0 | -9.1 | -8.5 | -8.7 | -8.3 | -9.7 | -9.1±0.6 | |||
| SN00090949 | -9.9 | -9.1 | -7.7 | -8.7 | -8.5 | -10.4 | -9.1±0.9 | |||
| SN00091443 | -8.6 | -9.2 | -9.2 | -9.1 | -8.1 | -10.1 | -9.1±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 | |||||
| SN00099315 | -10.7 | -10.4 | -9.7 | -9.6 | -10.7 | -9.4 | -9.6 | -10.4 | -10.6 | -10.1±0.5 | |||
| SN00124836 | -10.6 | -10.8 | -8.4 | -10.0 | -10.6 | -9.2 | -10.0 | -10.8 | -10.7 | -10.1±0.8 | |||
| SN00151141 | -10.0 | -10.8 | -9.4 | -9.9 | -10.1 | -9.4 | -10.0 | -10.8 | -10.7 | -10.1±0.5 | |||
| SN00098006 | -10.3 | -10.7 | -9.1 | -10.3 | -10.1 | -9.1 | -10.3 | -10.7 | -10.4 | -10.1±0.6 | |||
| SN00004180 | -10.5 | -11.1 | -9.2 | -9.8 | -10.5 | -9.2 | -9.7 | -11.1 | -9.9 | -10.1±0.7 | |||
| SN00005433 | -10.4 | -11.5 | -8.1 | -10.3 | -10.4 | -8.1 | -10.3 | -11.5 | -10.4 | -10.1±1.2 | |||
| SN00078030 | -10.1 | -10.7 | -9.4 | -9.9 | -10.1 | -9.5 | -9.9 | -10.6 | -10.8 | -10.1±0.5 | |||
| SN00115377 | -10.3 | -10.7 | -9.6 | -9.9 | -10.3 | -9.6 | -9.9 | -10.6 | -10.1 | -10.1±0.4 | |||
| SN00004155 | -10.7 | -10.7 | -8.6 | -9.9 | -10.7 | -8.8 | -9.9 | -10.7 | -10.9 | -10.1±0.9 | |||
| SN00008648 | -11.0 | -10.7 | -8.4 | -9.8 | -10.9 | -8.5 | -9.8 | -10.9 | -10.9 | -10.1±1.0 | |||
| SN00018892 | -10.4 | -11.3 | -9.5 | -10.1 | -8.8 | -9.4 | -10.1 | -11.1 | -10.2 | -10.1±0.8 | |||
| SN00051820 | -10.6 | -10.9 | -9.1 | -9.9 | -10.4 | -9.1 | -9.9 | -11.0 | -10.0 | -10.1±0.7 | |||
| SN00281450 | -11.0 | -10.3 | -7.9 | -10.8 | -11.0 | -7.9 | -10.8 | -10.3 | -10.9 | -10.1±1.3 | |||
| SN00022383 | -11.1 | -10.3 | -9.4 | -9.1 | -11.1 | -9.4 | -9.1 | -10.3 | -11.1 | -10.1±0.9 | |||
| SN00056830 | -10.4 | -10.8 | -8.9 | -9.9 | -10.4 | -9.4 | -10.0 | -10.8 | -10.3 | -10.1±0.6 | |||
| SN00154317 | -10.8 | -10.6 | -8.7 | -10.0 | -10.8 | -8.6 | -9.9 | -10.7 | -10.8 | -10.1±0.9 | |||
| SN00009725 | -10.5 | -10.2 | -8.6 | -10.5 | -10.5 | -8.6 | -10.5 | -10.2 | -11.2 | -10.1±0.9 | |||
| SN00012790 | -10.4 | -10.3 | -8.7 | -10.2 | -10.4 | -8.7 | -9.9 | -10.3 | -11.9 | -10.1±1.0 | |||
| SN00057745 | -10.5 | -10.6 | -9.0 | -9.9 | -10.5 | -9.0 | -9.9 | -10.7 | -10.7 | -10.1±0.7 | |||
| SN00397486 | -11.1 | -11.0 | -8.2 | -9.4 | -11.2 | -8.2 | -9.4 | -11.1 | -11.2 | -10.1±1.3 | |||
| SN00012079 | -10.8 | -11.1 | -8.3 | -9.9 | -10.8 | -8.3 | -9.7 | -11.1 | -10.8 | -10.1±1.1 | |||
| SN00026942 | -10.7 | -11.2 | -8.3 | -9.6 | -10.7 | -8.8 | -9.6 | -11.2 | -10.7 | -10.1±1.1 | |||
| SN00027246 | -10.5 | -10.3 | -9.3 | -10.0 | -10.5 | -9.1 | -10.1 | -10.5 | -10.5 | -10.1±0.5 | |||
| SN00226083 | -10.7 | -10.8 | -7.8 | -10.6 | -10.7 | -8.0 | -10.6 | -10.8 | -10.8 | -10.1±1.2 | |||
| SN00003781 | -10.0 | -10.9 | -9.1 | -9.7 | -10.6 | -9.2 | -9.7 | -10.9 | -10.6 | -10.1±0.7 | |||
