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 | |||||
| SN00266363 | -9.4 | -8.5 | -11.1 | -9.4 | -8.8 | -11.1 | -9.7±1.1 | |||
| SN00004146 | -9.4 | -9.2 | -10.4 | -9.7 | -9.1 | -10.4 | -9.7±0.6 | |||
| SN00008597 | -9.4 | -8.7 | -11.0 | -9.4 | -8.7 | -11.0 | -9.7±1.1 | |||
| SN00009801 | -8.8 | -9.5 | -10.8 | -8.9 | -9.4 | -10.8 | -9.7±0.9 | |||
| SN00010253 | -9.6 | -9.5 | -10.1 | -9.5 | -9.4 | -10.1 | -9.7±0.3 | |||
| SN00012132 | -9.6 | -9.1 | -10.3 | -9.7 | -9.1 | -10.4 | -9.7±0.6 | |||
| SN00014334 | -9.3 | -9.2 | -10.6 | -9.3 | -9.2 | -10.6 | -9.7±0.7 | |||
| SN00014342 | -9.0 | -9.7 | -10.3 | -9.1 | -9.4 | -10.7 | -9.7±0.7 | |||
| SN00015417 | -10.1 | -9.1 | -9.8 | -10.1 | -9.0 | -10.1 | -9.7±0.5 | |||
| SN00024925 | -9.7 | -8.7 | -10.7 | -9.7 | -8.7 | -10.7 | -9.7±0.9 | |||
| SN00058086 | -9.8 | -8.7 | -10.6 | -9.8 | -8.7 | -10.6 | -9.7±0.9 | |||
| SN00084580 | -9.2 | -9.2 | -10.7 | -9.4 | -9.0 | -10.7 | -9.7±0.8 | |||
| SN00092059 | -9.2 | -8.9 | -10.8 | -9.5 | -9.0 | -10.8 | -9.7±0.9 | |||
| SN00092060 | -9.8 | -9.0 | -10.3 | -9.8 | -9.0 | -10.3 | -9.7±0.6 | |||
| SN00098006 | -9.2 | -9.1 | -10.8 | -9.2 | -9.1 | -10.8 | -9.7±0.9 | |||
| SN00115577 | -9.5 | -9.0 | -10.7 | -9.5 | -8.7 | -10.8 | -9.7±0.9 | |||
| SN00116518 | -10.4 | -8.9 | -9.9 | -10.1 | -9.0 | -9.9 | -9.7±0.6 | |||
| SN00124836 | -9.3 | -9.4 | -10.4 | -9.3 | -9.4 | -10.4 | -9.7±0.5 | |||
| SN00349595 | -9.2 | -9.2 | -10.7 | -9.2 | -9.2 | -10.7 | -9.7±0.8 | |||
| SN00362911 | -9.1 | -9.1 | -10.9 | -9.1 | -9.1 | -10.9 | -9.7±0.9 | |||
| SN00372317 | -9.5 | -9.5 | -10.1 | -9.5 | -9.5 | -10.1 | -9.7±0.3 | |||
| SN00012949 | -9.5 | -9.2 | -10.3 | -9.5 | -9.3 | -10.4 | -9.7±0.5 | |||
| SN00015409 | -9.7 | -9.5 | -10.0 | -9.6 | -9.4 | -10.0 | -9.7±0.3 | |||
| SN00016396 | -9.5 | -9.0 | -10.6 | -9.7 | -8.8 | -10.6 | -9.7±0.8 | |||
| SN00021567 | -9.4 | -9.3 | -10.4 | -9.4 | -9.3 | -10.4 | -9.7±0.5 | |||
| 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 | |||||
| SN00090301 | -10.7 | -9.9 | -8.6 | -10.7 | -10.3 | -8.7 | -10.7 | -8.6 | -10.4 | -10.7 | -10.3 | -8.6 | -10.7 | -9.9 | -8.3 | -10.7 | -10.4 | -8.7 | -9.8±0.9 | |||
| SN00092319 | -10.2 | -10.9 | -8.6 | -10.0 | -10.9 | -8.6 | -9.9 | -8.6 | -10.9 | -9.9 | -10.9 | -8.6 | -10.0 | -10.8 | -8.6 | -10.0 | -10.9 | -8.6 | -9.8±1.0 | |||
| SN00115519 | -11.1 | -10.4 | -8.7 | -10.8 | -10.4 | -8.7 | -10.0 | -8.8 | -10.4 | -10.0 | -10.4 | -8.8 | -10.1 | -10.4 | -8.7 | -10.0 | -10.4 | -8.8 | -9.8±0.8 | |||
| SN00004141 | -9.7 | -10.1 | -9.6 | -9.7 | -10.1 | -9.6 | -9.9 | -9.6 | -10.1 | -9.8 | -10.1 | -9.6 | -9.8 | -10.1 | -9.6 | -9.8 | -10.1 | -9.6 | -9.8±0.2 | |||
| SN00004154 | -10.0 | -10.2 | -8.8 | -10.1 | -10.2 | -8.8 | -10.7 | -8.4 | -10.2 | -10.7 | -10.2 | -9.0 | -10.7 | -10.2 | -8.8 | -10.7 | -10.2 | -9.0 | -9.8±0.8 | |||
| SN00091969 | -9.5 | -10.9 | -8.6 | -9.5 | -10.9 | -9.2 | -9.5 | -8.7 | -10.9 | -9.8 | -11.0 | -8.9 | -9.8 | -11.0 | -9.2 | -9.5 | -10.9 | -9.1 | -9.8±0.9 | |||
| SN00308892 | -9.2 | -11.0 | -9.2 | -9.3 | -11.0 | -9.2 | -9.3 | -9.2 | -11.0 | -9.3 | -11.0 | -9.2 | -9.3 | -11.0 | -9.2 | -9.3 | -11.0 | -9.2 | -9.8±0.9 | |||
| SN00429452 | -10.2 | -10.1 | -9.2 | -10.2 | -10.1 | -9.2 | -10.2 | -9.2 | -10.0 | -10.2 | -10.1 | -9.2 | -10.2 | -10.1 | -9.2 | -10.2 | -10.1 | -9.2 | -9.8±0.5 | |||
| SN00012347 | -10.0 | -10.5 | -8.9 | -10.0 | -10.5 | -8.9 | -10.1 | -8.9 | -10.5 | -10.0 | -10.6 | -8.9 | -10.0 | -10.6 | -8.9 | -10.0 | -10.6 | -8.9 | -9.8±0.7 | |||
| SN00016059 | -9.7 | -11.4 | -8.8 | -9.7 | -11.4 | -8.9 | -8.7 | -8.9 | -11.4 | -8.6 | -11.4 | -8.9 | -9.8 | -11.4 | -8.9 | -8.7 | -11.4 | -8.8 | -9.8±1.2 | |||
| SN00016790 | -10.8 | -10.4 | -8.8 | -10.8 | -10.4 | -8.7 | -10.6 | -8.5 | -10.4 | -10.6 | -10.4 | -8.8 | -10.2 | -10.4 | -8.8 | -10.2 | -10.4 | -7.6 | -9.8±1.0 | |||
| SN00004180 | -10.1 | -10.0 | -9.4 | -10.1 | -10.1 | -9.4 | -10.1 | -9.4 | -10.1 | -10.1 | -10.1 | -9.4 | -9.8 | -10.1 | -9.4 | -9.7 | -10.1 | -9.4 | -9.8±0.3 | |||
| SN00087474 | -9.5 | -11.0 | -9.1 | -9.5 | -10.9 | -9.1 | -9.0 | -9.1 | -11.0 | -9.4 | -11.0 | -9.1 | -9.4 | -11.0 | -9.1 | -9.5 | -11.0 | -9.1 | -9.8±0.9 | |||
| SN00043160 | -10.3 | -10.4 | -8.9 | -9.9 | -10.4 | -8.9 | -10.3 | -8.9 | -10.4 | -9.9 | -10.4 | -8.9 | -10.3 | -10.5 | -8.9 | -10.0 | -10.5 | -8.9 | -9.8±0.7 | |||
| SN00063250 | -10.8 | -10.3 | -8.9 | -10.8 | -10.3 | -9.0 | -10.8 | -8.9 | -10.3 | -10.7 | -10.3 | -8.9 | -9.3 | -10.3 | -8.6 | -9.2 | -10.3 | -9.0 | -9.8±0.8 | |||
| SN00271877 | -9.0 | -10.1 | -10.3 | -9.0 | -10.1 | -10.4 | -9.0 | -10.3 | -10.1 | -9.0 | -10.1 | -10.4 | -9.0 | -10.1 | -10.4 | -9.0 | -10.1 | -10.3 | -9.8±0.6 | |||
| SN00009878 | -9.6 | -10.5 | -9.4 | -9.7 | -10.5 | -9.3 | -9.5 | -9.3 | -10.5 | -9.6 | -10.5 | -9.4 | -9.6 | -10.5 | -9.3 | -9.6 | -10.5 | -9.4 | -9.8±0.5 | |||
| SN00081761 | -10.2 | -10.6 | -8.4 | -10.3 | -10.6 | -9.1 | -10.2 | -9.1 | -10.6 | -9.9 | -10.6 | -8.7 | -9.9 | -10.6 | -9.0 | -10.0 | -10.6 | -8.3 | -9.8±0.8 | |||
| SN00092318 | -9.6 | -10.8 | -9.0 | -9.6 | -11.1 | -8.8 | -9.6 | -9.0 | -11.1 | -9.6 | -10.8 | -8.8 | -9.7 | -10.8 | -9.0 | -9.6 | -10.8 | -9.0 | -9.8±0.8 | |||
| SN00026608 | -10.6 | -10.7 | -8.5 | -10.4 | -10.7 | -8.5 | -10.4 | -8.6 | -10.7 | -10.0 | -10.7 | -8.6 | -10.0 | -10.7 | -8.4 | -10.0 | -10.7 | -8.5 | -9.8±1.0 | |||
| SN00003685 | -9.5 | -10.7 | -9.0 | -9.6 | -10.8 | -9.2 | -9.4 | -9.2 | -10.9 | -9.4 | -10.9 | -9.2 | -9.4 | -10.9 | -9.2 | -9.4 | -10.9 | -9.0 | -9.8±0.8 | |||
| SN00298958 | -11.1 | -11.1 | -8.3 | -10.3 | -11.1 | -8.4 | -9.8 | -8.4 | -11.1 | -9.4 | -11.1 | -8.4 | -9.7 | -11.1 | -8.4 | -9.4 | -11.1 | -8.4 | -9.8±1.2 | |||
| SN00018889 | -11.1 | -10.4 | -7.7 | -11.0 | -10.4 | -9.2 | -10.7 | -7.8 | -10.4 | -10.7 | -10.4 | -7.7 | -10.7 | -10.4 | -7.8 | -10.6 | -10.3 | -9.2 | -9.8±1.2 | |||
| SN00311698 | -9.3 | -10.9 | -9.4 | -9.3 | -10.9 | -9.3 | -9.3 | -9.3 | -10.9 | -9.3 | -10.9 | -9.3 | -9.3 | -10.9 | -9.4 | -9.3 | -10.2 | -9.3 | -9.8±0.7 | |||
| SN00008383 | -10.1 | -10.5 | -9.1 | -10.1 | -10.5 | -9.0 | -9.7 | -9.1 | -10.5 | -9.8 | -10.5 | -9.0 | -9.8 | -10.5 | -9.0 | -9.8 | -10.5 | -9.0 | -9.8±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 | |||||
| SN00027226 | -9.4 | -9.4 | -7.3 | -7.2 | -9.5 | -11.0 | -9.0±1.3 | |||
| SN00028990 | -9.0 | -9.8 | -8.6 | -8.6 | -8.8 | -9.0 | -9.0±0.4 | |||
| SN00044522 | -9.0 | -9.5 | -8.8 | -8.8 | -8.1 | -9.6 | -9.0±0.5 | |||
| SN00091553 | -8.7 | -10.2 | -8.7 | -8.8 | -8.0 | -9.4 | -9.0±0.7 | |||
| SN00091993 | -8.7 | -9.7 | -8.8 | -8.2 | -7.8 | -10.6 | -9.0±0.9 | |||
| SN00093854 | -9.4 | -9.4 | -8.6 | -8.6 | -8.5 | -9.3 | -9.0±0.4 | |||
| SN00094519 | -9.5 | -9.0 | -8.7 | -8.7 | -8.3 | -9.6 | -9.0±0.5 | |||
| SN00097717 | -9.6 | -8.6 | -9.4 | -8.6 | -8.1 | -9.5 | -9.0±0.6 | |||
| SN00098593 | -9.6 | -8.0 | -9.7 | -8.7 | -8.6 | -9.2 | -9.0±0.6 | |||
| SN00100331 | -9.1 | -8.9 | -8.4 | -8.2 | -8.2 | -11.0 | -9.0±1.0 | |||
| SN00112746 | -9.0 | -9.8 | -8.9 | -8.2 | -8.0 | -9.9 | -9.0±0.7 | |||
| SN00115377 | -9.0 | -9.2 | -9.0 | -8.7 | -7.6 | -10.3 | -9.0±0.8 | |||
| SN00115426 | -10.4 | -9.1 | -8.7 | -7.8 | -8.6 | -9.2 | -9.0±0.8 | |||
| SN00000403 | -9.0 | -9.3 | -8.9 | -8.8 | -8.1 | -9.6 | -9.0±0.5 | |||
| SN00004153 | -9.4 | -8.9 | -8.8 | -8.8 | -8.0 | -9.8 | -9.0±0.6 | |||
| SN00005542 | -8.8 | -8.9 | -8.7 | -8.7 | -8.9 | -9.7 | -9.0±0.3 | |||
| SN00014403 | -9.1 | -10.0 | -8.9 | -8.6 | -7.8 | -9.3 | -9.0±0.7 | |||
| SN00015657 | -8.8 | -8.6 | -8.3 | -8.4 | -9.8 | -9.8 | -9.0±0.6 | |||
| SN00018896 | -10.2 | -8.6 | -7.4 | -8.6 | -8.6 | -10.3 | -9.0±1.0 | |||
| SN00021589 | -8.9 | -9.2 | -9.3 | -8.6 | -7.9 | -9.8 | -9.0±0.6 | |||
| SN00022383 | -9.2 | -9.2 | -7.8 | -8.5 | -8.5 | -10.5 | -9.0±0.8 | |||
| SN00023738 | -9.8 | -8.5 | -8.8 | -7.9 | -9.2 | -9.5 | -9.0±0.6 | |||
| SN00031767 | -9.0 | -9.0 | -9.0 | -8.7 | -8.4 | -9.6 | -9.0±0.4 | |||
| SN00031880 | -9.3 | -9.1 | -8.8 | -8.3 | -8.5 | -9.7 | -9.0±0.5 | |||
| SN00081527 | -9.9 | -8.3 | -9.0 | -8.9 | -8.5 | -9.1 | -9.0±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 | |||||
| SN00335199 | -10.3 | -12.4 | -7.6 | -9.5 | -10.3 | -7.6 | -9.4 | -12.4 | -10.3 | -10.0±1.7 | |||
| SN00059411 | -10.3 | -10.7 | -8.8 | -9.6 | -10.4 | -8.8 | -9.9 | -10.7 | -10.6 | -10.0±0.8 | |||
| SN00071456 | -10.1 | -10.5 | -9.9 | -9.4 | -10.1 | -9.8 | -9.4 | -10.5 | -10.1 | -10.0±0.4 | |||
| SN00095156 | -9.6 | -10.7 | -9.8 | -9.7 | -10.0 | -9.8 | -9.7 | -10.8 | -9.7 | -10.0±0.5 | |||
| SN00095838 | -10.8 | -10.9 | -8.6 | -9.2 | -10.8 | -8.6 | -9.2 | -10.9 | -10.8 | -10.0±1.0 | |||
| SN00153239 | -9.9 | -10.9 | -9.2 | -10.0 | -9.9 | -8.9 | -10.0 | -10.9 | -10.1 | -10.0±0.7 | |||
| SN00153585 | -9.8 | -11.1 | -8.8 | -10.3 | -9.9 | -8.8 | -10.3 | -11.1 | -9.7 | -10.0±0.8 | |||
| SN00339189 | -10.7 | -10.6 | -8.4 | -9.9 | -10.7 | -8.4 | -9.8 | -10.6 | -10.7 | -10.0±1.0 | |||
| SN00272029 | -10.8 | -10.2 | -8.4 | -10.2 | -10.8 | -8.4 | -10.2 | -10.0 | -10.8 | -10.0±0.9 | |||
| SN00074088 | -9.9 | -10.4 | -8.3 | -10.8 | -9.9 | -8.3 | -10.9 | -10.4 | -10.8 | -10.0±1.0 | |||
| SN00004178 | -10.2 | -10.8 | -8.7 | -9.8 | -10.2 | -8.7 | -9.8 | -10.8 | -10.7 | -10.0±0.8 | |||
| SN00018372 | -10.8 | -10.4 | -8.6 | -9.6 | -10.8 | -8.5 | -9.6 | -10.4 | -11.0 | -10.0±0.9 | |||
| SN00057744 | -10.4 | -10.3 | -8.8 | -10.1 | -10.4 | -8.8 | -10.0 | -10.2 | -10.7 | -10.0±0.7 | |||
| SN00071659 | -9.8 | -10.7 | -10.5 | -9.1 | -9.8 | -10.5 | -8.8 | -10.7 | -9.8 | -10.0±0.7 | |||
| SN00091997 | -10.5 | -10.7 | -8.3 | -10.1 | -10.5 | -8.3 | -10.1 | -10.7 | -10.5 | -10.0±1.0 | |||
| SN00096955 | -10.5 | -10.8 | -8.2 | -10.1 | -10.5 | -8.3 | -10.1 | -10.7 | -10.5 | -10.0±1.0 | |||
| SN00097717 | -10.6 | -10.7 | -8.6 | -9.8 | -10.7 | -8.6 | -9.8 | -10.6 | -10.3 | -10.0±0.9 | |||
| SN00151648 | -10.0 | -10.8 | -8.5 | -10.4 | -10.0 | -8.6 | -10.5 | -10.8 | -10.1 | -10.0±0.9 | |||
| SN00153854 | -10.2 | -11.3 | -9.2 | -9.3 | -10.2 | -9.1 | -9.3 | -11.3 | -9.8 | -10.0±0.9 | |||
| SN00304729 | -10.2 | -10.1 | -8.9 | -10.6 | -10.2 | -8.9 | -10.5 | -10.1 | -10.2 | -10.0±0.6 | |||
| SN00004138 | -9.9 | -11.1 | -8.8 | -9.9 | -9.9 | -8.5 | -9.9 | -11.1 | -10.6 | -10.0±0.9 | |||
| SN00092392 | -11.0 | -10.3 | -8.1 | -9.9 | -11.0 | -8.1 | -9.9 | -10.3 | -11.1 | -10.0±1.2 | |||
| SN00113130 | -10.2 | -10.8 | -8.9 | -10.0 | -10.2 | -8.6 | -10.0 | -10.8 | -10.2 | -10.0±0.8 | |||
| SN00252241 | -10.1 | -10.7 | -9.1 | -10.0 | -10.1 | -9.1 | -10.0 | -10.6 | -10.0 | -10.0±0.6 | |||
| SN00003782 | -10.4 | -10.5 | -8.7 | -10.0 | -10.4 | -8.7 | -10.0 | -10.5 | -10.4 | -10.0±0.7 | |||
