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 | |||||
| SN00023793 | -9.2 | -10.1 | -9.9 | -8.9 | -10.1 | -10.0 | -9.7±0.5 | |||
| SN00026946 | -10.2 | -8.9 | -10.4 | -10.0 | -8.3 | -10.4 | -9.7±0.9 | |||
| SN00090125 | -9.4 | -8.8 | -10.9 | -9.4 | -8.8 | -10.9 | -9.7±1.0 | |||
| SN00308892 | -9.2 | -9.3 | -10.6 | -9.2 | -9.3 | -10.6 | -9.7±0.7 | |||
| SN00004137 | -9.6 | -9.2 | -10.3 | -9.6 | -9.2 | -10.3 | -9.7±0.5 | |||
| SN00097334 | -9.4 | -8.9 | -10.8 | -9.3 | -8.9 | -10.8 | -9.7±0.9 | |||
| SN00003791 | -9.6 | -9.0 | -10.3 | -9.6 | -9.0 | -10.6 | -9.7±0.7 | |||
| SN00009878 | -9.1 | -9.7 | -10.0 | -9.7 | -9.6 | -10.0 | -9.7±0.3 | |||
| SN00012730 | -9.4 | -9.1 | -10.5 | -9.5 | -9.1 | -10.5 | -9.7±0.7 | |||
| SN00018323 | -9.7 | -8.8 | -10.6 | -9.6 | -8.8 | -10.6 | -9.7±0.8 | |||
| SN00081904 | -9.4 | -9.2 | -10.5 | -9.4 | -9.1 | -10.5 | -9.7±0.6 | |||
| SN00084565 | -9.1 | -9.1 | -11.1 | -8.6 | -9.1 | -11.1 | -9.7±1.1 | |||
| SN00092172 | -9.4 | -9.5 | -10.2 | -9.4 | -9.5 | -10.1 | -9.7±0.4 | |||
| SN00226083 | -8.9 | -9.0 | -11.2 | -8.9 | -9.0 | -11.1 | -9.7±1.1 | |||
| SN00252241 | -9.0 | -8.9 | -11.1 | -9.1 | -8.9 | -11.1 | -9.7±1.1 | |||
| SN00004108 | -9.9 | -9.4 | -10.0 | -9.5 | -9.3 | -10.0 | -9.7±0.3 | |||
| SN00012735 | -10.3 | -8.7 | -10.2 | -10.2 | -8.7 | -10.0 | -9.7±0.8 | |||
| SN00013976 | -9.3 | -9.0 | -10.7 | -9.3 | -9.0 | -10.8 | -9.7±0.8 | |||
| SN00014035 | -9.5 | -8.8 | -10.8 | -9.4 | -8.8 | -10.8 | -9.7±0.9 | |||
| SN00014387 | -10.1 | -9.0 | -10.0 | -10.2 | -8.8 | -10.0 | -9.7±0.6 | |||
| SN00026940 | -9.2 | -9.5 | -10.2 | -9.7 | -9.3 | -10.2 | -9.7±0.4 | |||
| SN00090151 | -9.4 | -9.0 | -10.7 | -9.4 | -8.9 | -10.7 | -9.7±0.8 | |||
| SN00101582 | -10.7 | -8.4 | -10.0 | -10.7 | -8.3 | -10.0 | -9.7±1.1 | |||
| SN00005540 | -9.4 | -9.4 | -10.4 | -9.1 | -9.3 | -10.4 | -9.7±0.6 | |||
| SN00015655 | -10.1 | -8.9 | -10.1 | -10.0 | -8.8 | -10.1 | -9.7±0.6 | |||
| 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 | |||||
| SN00054768 | -10.8 | -10.5 | -8.7 | -10.4 | -10.5 | -8.6 | -10.2 | -8.7 | -10.5 | -10.4 | -10.5 | -8.7 | -10.3 | -10.5 | -8.7 | -9.4 | -10.5 | -8.6 | -9.8±0.9 | |||
| SN00009871 | -9.7 | -10.5 | -9.2 | -9.7 | -10.5 | -9.2 | -9.6 | -9.2 | -10.5 | -9.7 | -10.5 | -9.5 | -9.6 | -10.5 | -9.2 | -9.6 | -10.6 | -9.2 | -9.8±0.5 | |||
| SN00090866 | -10.2 | -10.3 | -8.8 | -10.3 | -10.3 | -8.8 | -10.3 | -9.1 | -10.3 | -10.3 | -10.3 | -8.6 | -10.3 | -10.3 | -8.8 | -10.3 | -10.3 | -8.8 | -9.8±0.7 | |||
| SN00004149 | -10.1 | -10.0 | -9.5 | -10.0 | -10.0 | -9.4 | -10.1 | -9.4 | -9.6 | -10.1 | -9.6 | -9.4 | -10.2 | -10.1 | -9.4 | -10.1 | -9.9 | -9.5 | -9.8±0.3 | |||
| SN00008396 | -10.1 | -10.9 | -8.5 | -10.0 | -10.9 | -8.4 | -10.0 | -8.5 | -10.9 | -10.0 | -10.9 | -8.4 | -10.1 | -10.9 | -8.5 | -10.0 | -10.9 | -8.5 | -9.8±1.0 | |||
| SN00081845 | -10.2 | -10.8 | -8.4 | -10.2 | -10.8 | -8.5 | -10.2 | -8.2 | -10.8 | -10.2 | -10.7 | -8.4 | -10.2 | -10.8 | -8.6 | -10.2 | -10.8 | -8.4 | -9.8±1.0 | |||
| SN00098006 | -10.1 | -10.6 | -8.8 | -10.1 | -10.6 | -8.8 | -10.1 | -8.5 | -10.6 | -10.0 | -10.6 | -8.8 | -10.1 | -10.6 | -8.7 | -10.0 | -10.6 | -8.8 | -9.8±0.8 | |||
| SN00031963 | -10.5 | -10.0 | -8.9 | -10.5 | -10.0 | -8.9 | -10.5 | -8.9 | -10.0 | -10.5 | -10.0 | -8.9 | -10.5 | -10.0 | -8.9 | -10.5 | -10.0 | -8.8 | -9.8±0.7 | |||
| SN00004182 | -10.0 | -10.3 | -9.1 | -10.0 | -10.3 | -9.2 | -10.0 | -9.1 | -10.3 | -10.0 | -10.3 | -8.9 | -10.0 | -10.3 | -9.1 | -10.0 | -10.3 | -9.1 | -9.8±0.5 | |||
| SN00009806 | -10.5 | -10.1 | -9.0 | -10.3 | -9.6 | -8.9 | -10.4 | -9.0 | -10.1 | -10.5 | -10.1 | -8.9 | -10.5 | -10.1 | -8.9 | -10.4 | -10.1 | -8.9 | -9.8±0.7 | |||
| SN00021591 | -10.4 | -10.3 | -8.4 | -10.6 | -10.3 | -8.4 | -10.7 | -8.5 | -10.3 | -10.7 | -10.3 | -8.5 | -10.7 | -10.3 | -8.5 | -10.7 | -10.3 | -8.4 | -9.8±1.0 | |||
| SN00021684 | -10.2 | -10.5 | -8.7 | -10.2 | -10.6 | -8.9 | -10.0 | -8.7 | -10.5 | -9.8 | -10.5 | -8.9 | -9.9 | -10.6 | -8.9 | -10.0 | -10.6 | -8.8 | -9.8±0.8 | |||
| SN00031064 | -8.7 | -11.5 | -9.4 | -8.7 | -11.6 | -9.3 | -8.3 | -9.4 | -11.6 | -8.3 | -11.6 | -9.4 | -8.3 | -11.6 | -9.4 | -8.3 | -11.6 | -9.3 | -9.8±1.4 | |||
| SN00065985 | -9.4 | -10.9 | -9.3 | -9.4 | -10.9 | -9.3 | -9.3 | -9.3 | -10.9 | -8.8 | -10.8 | -9.3 | -9.3 | -10.8 | -9.3 | -9.2 | -10.8 | -9.3 | -9.8±0.8 | |||
| SN00096621 | -9.6 | -10.4 | -9.1 | -9.6 | -10.4 | -9.1 | -10.0 | -9.1 | -10.4 | -10.0 | -10.4 | -9.2 | -10.0 | -10.4 | -9.1 | -10.0 | -10.4 | -9.1 | -9.8±0.6 | |||
| SN00052365 | -10.1 | -10.4 | -8.8 | -10.0 | -10.4 | -8.9 | -10.1 | -8.9 | -10.4 | -10.1 | -10.4 | -8.9 | -10.1 | -10.4 | -8.9 | -10.1 | -10.4 | -8.9 | -9.8±0.7 | |||
| SN00092172 | -10.1 | -10.2 | -9.1 | -10.3 | -10.3 | -9.1 | -10.0 | -9.3 | -10.3 | -9.1 | -10.4 | -9.1 | -10.1 | -10.3 | -9.1 | -10.0 | -10.3 | -9.1 | -9.8±0.6 | |||
| SN00095847 | -10.5 | -10.0 | -9.0 | -10.4 | -10.1 | -9.1 | -10.2 | -8.9 | -10.1 | -10.3 | -10.0 | -9.0 | -10.4 | -9.9 | -9.2 | -10.1 | -10.0 | -9.0 | -9.8±0.6 | |||
| SN00115577 | -10.6 | -10.5 | -8.7 | -10.8 | -10.6 | -8.7 | -9.8 | -8.7 | -10.6 | -9.8 | -10.5 | -8.7 | -9.8 | -10.6 | -8.7 | -9.8 | -10.6 | -8.7 | -9.8±0.9 | |||
| SN00376019 | -9.5 | -11.2 | -9.0 | -9.8 | -11.1 | -9.0 | -9.2 | -9.0 | -11.1 | -8.9 | -11.1 | -9.0 | -8.9 | -11.2 | -9.0 | -9.0 | -11.2 | -9.0 | -9.8±1.0 | |||
| SN00018888 | -10.4 | -10.1 | -8.9 | -10.4 | -10.1 | -8.8 | -10.3 | -9.0 | -10.1 | -10.4 | -10.1 | -8.7 | -10.4 | -10.1 | -8.9 | -10.4 | -10.1 | -8.9 | -9.8±0.7 | |||
| SN00115153 | -10.1 | -10.9 | -8.6 | -10.2 | -11.0 | -7.8 | -9.9 | -8.2 | -11.0 | -10.0 | -11.0 | -8.8 | -9.6 | -11.0 | -8.5 | -9.6 | -11.0 | -8.9 | -9.8±1.1 | |||
| SN00012124 | -10.5 | -10.3 | -8.5 | -10.5 | -10.3 | -8.5 | -10.5 | -8.7 | -10.3 | -10.5 | -10.3 | -8.5 | -10.5 | -10.3 | -8.5 | -10.5 | -10.3 | -8.5 | -9.8±0.9 | |||
| SN00090595 | -10.8 | -10.2 | -9.1 | -9.8 | -10.2 | -9.1 | -9.9 | -9.1 | -10.3 | -9.9 | -10.3 | -9.1 | -9.9 | -10.1 | -9.1 | -9.8 | -10.2 | -9.1 | -9.8±0.5 | |||
| SN00092392 | -9.9 | -10.5 | -8.9 | -9.9 | -10.5 | -8.9 | -9.9 | -8.9 | -10.5 | -9.9 | -10.5 | -8.9 | -9.9 | -10.5 | -9.0 | -9.9 | -10.8 | -8.7 | -9.8±0.7 | |||
| 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 | |||||
| SN00081691 | -10.3 | -9.4 | -8.5 | -8.4 | -7.7 | -9.4 | -9.0±0.8 | |||
| SN00081963 | -8.4 | -9.2 | -8.5 | -8.1 | -8.7 | -10.8 | -9.0±0.9 | |||
| SN00091446 | -9.1 | -10.0 | -8.5 | -8.5 | -8.5 | -9.1 | -9.0±0.5 | |||
| SN00091729 | -9.1 | -10.0 | -8.5 | -8.5 | -8.5 | -9.1 | -9.0±0.5 | |||
| SN00092401 | -8.9 | -9.4 | -8.6 | -8.5 | -8.3 | -10.0 | -9.0±0.6 | |||
| SN00119257 | -9.0 | -9.1 | -9.0 | -8.9 | -8.0 | -9.7 | -9.0±0.5 | |||
| SN00141873 | -9.0 | -8.9 | -9.1 | -9.1 | -7.9 | -9.7 | -9.0±0.5 | |||
| SN00031975 | -9.1 | -8.8 | -9.2 | -8.7 | -9.0 | -8.9 | -9.0±0.2 | |||
| SN00074090 | -9.4 | -9.5 | -8.8 | -8.9 | -8.7 | -8.4 | -9.0±0.4 | |||
| SN00090080 | -9.1 | -9.4 | -9.4 | -8.2 | -8.1 | -9.5 | -9.0±0.6 | |||
| SN00091546 | -8.5 | -9.4 | -9.0 | -8.9 | -7.9 | -10.0 | -9.0±0.7 | |||
| SN00092374 | -9.6 | -9.2 | -8.8 | -8.6 | -7.9 | -9.6 | -9.0±0.6 | |||
| SN00154905 | -9.3 | -9.2 | -8.8 | -8.8 | -8.2 | -9.4 | -9.0±0.4 | |||
| SN00058332 | -9.3 | -8.9 | -8.5 | -8.1 | -8.5 | -10.3 | -8.9±0.7 | |||
| SN00091910 | -9.0 | -9.5 | -8.7 | -8.5 | -8.2 | -9.7 | -8.9±0.5 | |||
| SN00016790 | -9.4 | -9.3 | -8.5 | -9.0 | -8.5 | -8.9 | -8.9±0.3 | |||
| SN00018905 | -8.8 | -9.3 | -8.6 | -8.8 | -8.0 | -10.1 | -8.9±0.6 | |||
| SN00018924 | -9.0 | -9.1 | -8.9 | -7.9 | -8.1 | -10.6 | -8.9±0.9 | |||
| SN00026279 | -8.9 | -8.6 | -9.2 | -8.5 | -9.4 | -9.0 | -8.9±0.3 | |||
| SN00057345 | -9.4 | -9.7 | -8.9 | -8.1 | -8.6 | -8.9 | -8.9±0.5 | |||
| SN00058755 | -9.0 | -9.8 | -9.0 | -8.1 | -8.1 | -9.6 | -8.9±0.7 | |||
| SN00059373 | -8.4 | -9.4 | -8.9 | -8.8 | -8.1 | -10.0 | -8.9±0.6 | |||
| SN00062208 | -8.7 | -9.6 | -8.9 | -8.3 | -8.0 | -10.1 | -8.9±0.7 | |||
| SN00076485 | -9.5 | -9.0 | -8.3 | -8.6 | -8.1 | -10.1 | -8.9±0.7 | |||
| SN00090506 | -9.6 | -8.6 | -9.6 | -8.2 | -7.7 | -9.9 | -8.9±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 | |||||
| SN00005474 | -10.1 | -11.0 | -8.4 | -10.2 | -10.1 | -8.3 | -10.3 | -11.1 | -10.1 | -10.0±1.0 | |||
| SN00009443 | -10.4 | -11.0 | -8.4 | -9.8 | -10.4 | -8.4 | -9.8 | -11.0 | -10.4 | -10.0±1.0 | |||
| SN00012460 | -10.8 | -8.6 | -9.0 | -10.5 | -11.1 | -9.0 | -10.5 | -9.0 | -11.1 | -10.0±1.0 | |||
| SN00016013 | -9.7 | -11.1 | -9.0 | -10.2 | -9.7 | -8.8 | -10.2 | -11.1 | -9.8 | -10.0±0.8 | |||
| SN00016185 | -10.3 | -11.1 | -8.4 | -10.4 | -10.4 | -7.2 | -10.4 | -11.1 | -10.3 | -10.0±1.3 | |||
| SN00016760 | -10.8 | -10.4 | -8.8 | -9.5 | -10.5 | -9.1 | -9.5 | -10.4 | -10.6 | -10.0±0.7 | |||
| SN00018323 | -11.0 | -10.3 | -8.5 | -9.4 | -11.1 | -8.3 | -9.6 | -10.3 | -11.1 | -10.0±1.1 | |||
| SN00021591 | -10.8 | -10.4 | -8.7 | -9.7 | -10.9 | -8.6 | -9.7 | -10.4 | -10.4 | -10.0±0.8 | |||
| SN00063533 | -10.2 | -10.5 | -8.5 | -10.2 | -10.3 | -8.6 | -10.2 | -10.5 | -10.6 | -10.0±0.8 | |||
| SN00087475 | -11.0 | -10.1 | -8.5 | -9.0 | -11.0 | -8.5 | -10.4 | -10.0 | -11.1 | -10.0±1.1 | |||
| SN00091666 | -10.6 | -10.6 | -8.8 | -9.7 | -10.5 | -8.8 | -9.6 | -10.6 | -10.4 | -10.0±0.8 | |||
| SN00096589 | -10.8 | -10.6 | -7.2 | -10.2 | -10.8 | -8.4 | -10.3 | -10.6 | -10.7 | -10.0±1.3 | |||
| SN00097283 | -10.6 | -10.7 | -8.0 | -10.4 | -10.6 | -8.0 | -10.2 | -10.6 | -10.5 | -10.0±1.1 | |||
| SN00089290 | -9.1 | -10.5 | -8.3 | -11.1 | -10.2 | -8.1 | -11.0 | -10.5 | -10.7 | -9.9±1.1 | |||
| SN00010250 | -10.6 | -10.1 | -8.8 | -10.0 | -10.6 | -8.8 | -9.9 | -10.1 | -10.6 | -9.9±0.7 | |||
| SN00014434 | -10.7 | -10.7 | -9.1 | -9.1 | -10.6 | -8.8 | -9.2 | -10.7 | -10.6 | -9.9±0.9 | |||
| SN00016789 | -10.3 | -10.6 | -9.2 | -9.8 | -10.3 | -8.6 | -9.8 | -10.6 | -10.3 | -9.9±0.7 | |||
| SN00018609 | -10.4 | -10.2 | -8.4 | -9.8 | -10.5 | -9.5 | -9.8 | -10.2 | -10.7 | -9.9±0.7 | |||
| SN00073623 | -10.4 | -9.5 | -8.5 | -10.7 | -10.4 | -8.5 | -10.7 | -10.4 | -10.4 | -9.9±0.9 | |||
| SN00092304 | -10.6 | -10.5 | -8.5 | -9.8 | -10.6 | -8.5 | -9.8 | -10.6 | -10.6 | -9.9±0.9 | |||
| SN00238504 | -11.1 | -10.1 | -8.5 | -9.5 | -11.1 | -8.5 | -9.5 | -10.1 | -11.1 | -9.9±1.0 | |||
| SN00272309 | -10.7 | -10.2 | -8.4 | -10.1 | -10.7 | -8.4 | -10.1 | -10.2 | -10.7 | -9.9±0.9 | |||
| SN00095084 | -10.3 | -10.3 | -8.6 | -9.8 | -10.4 | -9.7 | -9.8 | -10.3 | -10.3 | -9.9±0.6 | |||
| SN00103405 | -10.5 | -10.9 | -8.2 | -9.7 | -10.5 | -8.5 | -9.6 | -11.0 | -10.6 | -9.9±1.0 | |||
| SN00154905 | -9.6 | -11.1 | -9.2 | -10.1 | -9.6 | -9.1 | -10.1 | -11.1 | -9.6 | -9.9±0.7 | |||
