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 | |||||
| SN00323841 | -9.2 | -9.1 | -11.2 | -9.2 | -9.1 | -11.2 | -9.8±1.1 | |||
| SN00012459 | -9.9 | -9.2 | -10.4 | -9.9 | -9.2 | -10.4 | -9.8±0.5 | |||
| SN00229991 | -9.9 | -8.6 | -10.9 | -9.9 | -8.8 | -10.9 | -9.8±1.0 | |||
| SN00005543 | -10.1 | -8.7 | -10.7 | -10.0 | -8.7 | -10.7 | -9.8±0.9 | |||
| SN00023797 | -9.3 | -9.6 | -10.6 | -9.1 | -9.6 | -10.7 | -9.8±0.7 | |||
| SN00028990 | -9.7 | -9.2 | -10.6 | -9.7 | -9.2 | -10.5 | -9.8±0.6 | |||
| SN00010209 | -9.9 | -9.5 | -10.1 | -9.9 | -9.5 | -10.0 | -9.8±0.3 | |||
| SN00014018 | -9.6 | -8.9 | -10.9 | -9.6 | -9.0 | -10.9 | -9.8±0.9 | |||
| SN00014402 | -10.5 | -8.9 | -10.2 | -10.5 | -8.7 | -10.1 | -9.8±0.8 | |||
| SN00016047 | -10.1 | -9.4 | -10.0 | -10.0 | -9.4 | -10.0 | -9.8±0.3 | |||
| SN00081761 | -9.4 | -9.4 | -10.7 | -9.6 | -9.2 | -10.6 | -9.8±0.7 | |||
| SN00092057 | -9.6 | -9.2 | -10.6 | -9.7 | -9.2 | -10.6 | -9.8±0.6 | |||
| SN00257513 | -9.5 | -9.4 | -10.5 | -9.5 | -9.5 | -10.5 | -9.8±0.5 | |||
| SN00012922 | -10.4 | -8.8 | -10.2 | -10.4 | -8.8 | -10.2 | -9.8±0.8 | |||
| SN00095595 | -9.5 | -9.6 | -10.3 | -9.5 | -9.6 | -10.3 | -9.8±0.4 | |||
| SN00220060 | -9.7 | -9.3 | -10.5 | -9.7 | -9.1 | -10.5 | -9.8±0.6 | |||
| SN00335059 | -9.1 | -8.8 | -11.6 | -9.1 | -8.6 | -11.6 | -9.8±1.4 | |||
| SN00009187 | -9.4 | -9.7 | -10.3 | -9.4 | -9.7 | -10.3 | -9.8±0.4 | |||
| SN00011748 | -10.0 | -8.9 | -10.5 | -10.0 | -8.9 | -10.5 | -9.8±0.7 | |||
| SN00012460 | -10.2 | -8.8 | -10.4 | -10.2 | -8.8 | -10.4 | -9.8±0.8 | |||
| SN00016185 | -9.9 | -9.4 | -10.1 | -9.9 | -9.4 | -10.1 | -9.8±0.3 | |||
| SN00018889 | -9.8 | -9.0 | -10.6 | -9.7 | -9.0 | -10.7 | -9.8±0.7 | |||
| SN00026608 | -10.2 | -8.4 | -10.5 | -10.2 | -9.0 | -10.5 | -9.8±0.9 | |||
| SN00030503 | -8.9 | -9.1 | -11.7 | -8.9 | -8.5 | -11.7 | -9.8±1.5 | |||
| SN00054529 | -10.1 | -8.8 | -10.5 | -10.1 | -8.8 | -10.5 | -9.8±0.8 | |||
| 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 | |||||
| SN00010257 | -10.3 | -10.9 | -8.8 | -10.3 | -10.9 | -8.7 | -10.2 | -8.8 | -10.9 | -10.0 | -10.9 | -8.7 | -10.3 | -10.9 | -8.8 | -9.7 | -10.9 | -8.7 | -9.9±0.9 | |||
| SN00024925 | -10.2 | -10.9 | -8.5 | -10.2 | -10.9 | -8.8 | -10.2 | -8.7 | -10.9 | -10.1 | -10.9 | -8.8 | -10.2 | -10.9 | -8.8 | -10.2 | -10.9 | -8.6 | -9.9±0.9 | |||
| SN00027061 | -10.3 | -10.3 | -9.4 | -10.3 | -10.2 | -9.4 | -10.0 | -9.5 | -10.3 | -10.0 | -10.3 | -9.4 | -10.0 | -10.2 | -9.4 | -10.0 | -10.3 | -9.4 | -9.9±0.4 | |||
| SN00124837 | -10.1 | -10.8 | -8.9 | -10.1 | -10.8 | -8.9 | -9.8 | -8.9 | -10.8 | -9.9 | -10.8 | -9.2 | -9.9 | -10.8 | -9.2 | -9.9 | -10.8 | -9.1 | -9.9±0.7 | |||
| SN00010175 | -10.8 | -10.3 | -8.7 | -10.8 | -10.3 | -8.7 | -10.7 | -8.9 | -10.3 | -10.7 | -10.2 | -8.7 | -10.7 | -10.2 | -8.9 | -10.7 | -10.2 | -8.8 | -9.9±0.9 | |||
| SN00026414 | -10.2 | -10.6 | -9.0 | -10.5 | -10.6 | -9.0 | -10.2 | -8.9 | -10.6 | -10.2 | -10.6 | -9.0 | -10.2 | -10.6 | -9.0 | -10.2 | -10.6 | -8.6 | -9.9±0.8 | |||
| SN00084563 | -10.4 | -10.6 | -8.5 | -10.5 | -10.6 | -8.5 | -10.7 | -8.5 | -10.7 | -10.7 | -10.7 | -8.5 | -10.7 | -10.7 | -8.5 | -10.7 | -10.6 | -8.5 | -9.9±1.0 | |||
| SN00091970 | -10.2 | -10.7 | -7.9 | -10.3 | -10.8 | -8.5 | -10.1 | -9.1 | -10.8 | -10.1 | -10.8 | -9.2 | -10.1 | -10.8 | -9.1 | -10.2 | -10.8 | -9.1 | -9.9±0.9 | |||
| SN00004138 | -10.7 | -10.3 | -8.6 | -10.7 | -10.4 | -9.1 | -10.7 | -8.8 | -10.4 | -10.8 | -10.4 | -8.8 | -10.1 | -10.4 | -8.6 | -10.7 | -10.4 | -8.6 | -9.9±0.9 | |||
| SN00098234 | -10.3 | -10.5 | -9.1 | -10.1 | -10.5 | -9.1 | -10.1 | -9.0 | -10.5 | -10.2 | -10.5 | -9.2 | -10.2 | -10.5 | -9.1 | -10.1 | -10.5 | -9.0 | -9.9±0.6 | |||
| SN00037285 | -9.7 | -11.0 | -9.1 | -9.7 | -11.0 | -9.1 | -9.6 | -9.1 | -11.0 | -9.6 | -11.0 | -9.1 | -9.6 | -11.0 | -9.2 | -9.6 | -11.0 | -9.1 | -9.9±0.8 | |||
| SN00091819 | -10.6 | -10.8 | -9.1 | -10.6 | -10.8 | -9.1 | -9.6 | -9.2 | -10.6 | -9.6 | -10.6 | -9.1 | -9.6 | -10.6 | -9.1 | -9.6 | -10.8 | -9.1 | -9.9±0.7 | |||
| SN00012735 | -10.9 | -10.1 | -8.4 | -10.9 | -10.2 | -8.7 | -10.9 | -8.7 | -10.1 | -10.9 | -10.1 | -9.0 | -10.9 | -10.1 | -8.8 | -10.9 | -10.1 | -8.7 | -9.9±0.9 | |||
| SN00148949 | -11.4 | -10.1 | -8.0 | -11.4 | -10.2 | -7.8 | -11.4 | -8.7 | -10.1 | -11.4 | -10.2 | -8.7 | -11.6 | -10.1 | -7.9 | -11.5 | -10.1 | -7.8 | -9.9±1.4 | |||
| SN00149500 | -10.3 | -10.6 | -8.8 | -10.4 | -10.6 | -8.8 | -10.3 | -8.7 | -10.6 | -10.4 | -10.6 | -8.8 | -10.3 | -10.6 | -8.9 | -10.3 | -10.6 | -8.8 | -9.9±0.8 | |||
| SN00004433 | -10.3 | -10.8 | -8.9 | -10.0 | -10.8 | -8.9 | -10.0 | -9.1 | -10.8 | -10.0 | -10.8 | -8.6 | -10.1 | -10.8 | -8.9 | -10.1 | -10.8 | -8.7 | -9.9±0.8 | |||
| SN00016047 | -11.3 | -10.2 | -9.3 | -11.2 | -10.2 | -9.4 | -9.7 | -9.1 | -10.2 | -9.7 | -10.2 | -9.3 | -9.7 | -10.1 | -9.4 | -9.7 | -10.2 | -9.4 | -9.9±0.6 | |||
| SN00097717 | -10.5 | -10.6 | -8.8 | -10.5 | -10.6 | -8.7 | -10.5 | -8.4 | -10.6 | -10.5 | -10.6 | -8.7 | -10.5 | -10.6 | -8.7 | -10.5 | -10.6 | -8.4 | -9.9±0.9 | |||
| SN00097424 | -10.2 | -10.4 | -9.0 | -10.3 | -10.4 | -9.3 | -10.3 | -9.1 | -10.4 | -10.3 | -10.4 | -8.9 | -10.3 | -10.4 | -8.9 | -10.3 | -10.4 | -8.9 | -9.9±0.7 | |||
| SN00018940 | -10.9 | -9.8 | -9.1 | -10.9 | -9.8 | -9.0 | -10.9 | -9.1 | -9.7 | -10.9 | -9.8 | -9.1 | -10.6 | -9.8 | -9.1 | -10.9 | -9.8 | -9.0 | -9.9±0.8 | |||
| SN00016789 | -10.6 | -10.1 | -9.2 | -10.6 | -10.1 | -8.9 | -10.6 | -8.8 | -10.2 | -10.7 | -10.1 | -8.5 | -10.7 | -10.2 | -9.3 | -10.6 | -10.2 | -8.8 | -9.9±0.8 | |||
| SN00056830 | -10.9 | -10.1 | -8.8 | -10.9 | -10.1 | -8.6 | -10.9 | -8.7 | -10.1 | -10.3 | -10.2 | -8.7 | -11.2 | -10.2 | -8.8 | -10.9 | -10.2 | -8.6 | -9.9±0.9 | |||
| SN00151423 | -9.6 | -11.2 | -8.6 | -9.6 | -11.6 | -8.6 | -9.6 | -8.6 | -11.6 | -9.6 | -11.3 | -8.6 | -9.6 | -11.3 | -8.6 | -9.6 | -11.6 | -9.0 | -9.9±1.2 | |||
| SN00004111 | -9.8 | -10.6 | -9.2 | -10.0 | -10.6 | -9.2 | -10.1 | -9.2 | -10.6 | -10.0 | -10.6 | -9.2 | -9.4 | -10.6 | -9.2 | -10.1 | -10.6 | -9.2 | -9.9±0.6 | |||
| SN00012079 | -10.3 | -10.6 | -8.8 | -10.4 | -10.6 | -8.8 | -10.3 | -8.7 | -10.5 | -10.4 | -10.6 | -8.8 | -10.3 | -10.5 | -8.8 | -10.3 | -10.5 | -8.9 | -9.9±0.8 | |||
| 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 | |||||
| SN00091996 | -8.6 | -9.4 | -8.7 | -8.7 | -8.7 | -10.2 | -9.1±0.6 | |||
| SN00092362 | -8.3 | -9.4 | -9.3 | -9.2 | -7.8 | -10.3 | -9.1±0.8 | |||
| SN00306679 | -9.4 | -9.3 | -8.7 | -9.4 | -8.7 | -8.8 | -9.1±0.3 | |||
| SN00004110 | -9.6 | -9.3 | -9.1 | -9.1 | -8.5 | -8.6 | -9.0±0.4 | |||
| SN00014314 | -8.9 | -9.1 | -8.5 | -8.6 | -9.2 | -9.9 | -9.0±0.5 | |||
| SN00016810 | -9.3 | -9.6 | -9.1 | -7.8 | -8.5 | -9.9 | -9.0±0.7 | |||
| SN00017128 | -9.4 | -9.0 | -9.2 | -8.2 | -8.8 | -9.6 | -9.0±0.5 | |||
| SN00017869 | -9.8 | -9.2 | -9.4 | -8.1 | -8.3 | -9.4 | -9.0±0.6 | |||
| SN00026414 | -8.5 | -10.1 | -8.2 | -8.8 | -9.0 | -9.6 | -9.0±0.6 | |||
| SN00031748 | -9.5 | -8.5 | -8.8 | -8.6 | -8.9 | -9.9 | -9.0±0.5 | |||
| SN00033123 | -9.1 | -9.2 | -8.5 | -8.4 | -8.4 | -10.6 | -9.0±0.8 | |||
| SN00051820 | -9.2 | -8.9 | -9.0 | -8.7 | -8.8 | -9.6 | -9.0±0.3 | |||
| SN00054529 | -9.5 | -8.8 | -9.0 | -8.9 | -8.0 | -10.0 | -9.0±0.6 | |||
| SN00061621 | -9.3 | -9.2 | -8.6 | -8.4 | -8.5 | -10.2 | -9.0±0.6 | |||
| SN00062382 | -9.8 | -8.6 | -8.3 | -9.3 | -9.8 | -8.4 | -9.0±0.6 | |||
| SN00080637 | -9.7 | -9.2 | -8.6 | -8.1 | -8.5 | -10.1 | -9.0±0.7 | |||
| SN00091997 | -8.6 | -9.5 | -8.7 | -8.7 | -8.3 | -10.4 | -9.0±0.7 | |||
| SN00092318 | -8.8 | -10.0 | -9.0 | -9.0 | -8.7 | -8.7 | -9.0±0.4 | |||
| SN00093844 | -9.1 | -8.9 | -8.5 | -8.4 | -9.0 | -10.3 | -9.0±0.6 | |||
| SN00093847 | -9.9 | -8.6 | -9.3 | -8.7 | -8.5 | -9.2 | -9.0±0.5 | |||
| SN00095847 | -9.1 | -9.6 | -8.7 | -8.7 | -7.7 | -10.4 | -9.0±0.8 | |||
| SN00096620 | -9.0 | -9.7 | -9.2 | -8.1 | -8.7 | -9.5 | -9.0±0.5 | |||
| SN00098237 | -9.2 | -9.2 | -9.1 | -8.9 | -9.1 | -8.7 | -9.0±0.2 | |||
| SN00124119 | -9.0 | -9.8 | -8.8 | -8.5 | -8.0 | -10.1 | -9.0±0.7 | |||
| SN00154003 | -9.3 | -9.5 | -9.1 | -8.8 | -8.3 | -9.2 | -9.0±0.4 | |||
| 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 | |||||
| SN00014387 | -10.1 | -10.6 | -8.9 | -10.6 | -10.2 | -8.9 | -10.6 | -10.7 | -10.1 | -10.1±0.7 | |||
| SN00058336 | -10.5 | -10.7 | -8.2 | -10.5 | -10.5 | -8.2 | -10.5 | -10.7 | -10.9 | -10.1±1.1 | |||
| SN00071658 | -10.1 | -11.0 | -9.8 | -9.4 | -10.1 | -9.8 | -9.4 | -11.0 | -10.1 | -10.1±0.6 | |||
| SN00073626 | -10.7 | -9.4 | -9.2 | -10.8 | -10.7 | -9.2 | -10.8 | -9.2 | -10.7 | -10.1±0.8 | |||
| SN00082268 | -10.3 | -10.6 | -9.2 | -10.1 | -10.3 | -8.9 | -10.5 | -10.6 | -10.2 | -10.1±0.6 | |||
| SN00271567 | -11.1 | -10.0 | -8.8 | -9.9 | -11.1 | -8.8 | -9.9 | -10.0 | -11.1 | -10.1±0.9 | |||
| SN00023738 | -10.5 | -10.9 | -9.3 | -9.6 | -10.5 | -9.3 | -9.6 | -10.7 | -10.3 | -10.1±0.6 | |||
| SN00043148 | -10.6 | -11.1 | -8.3 | -10.1 | -10.6 | -8.3 | -10.1 | -11.0 | -10.6 | -10.1±1.1 | |||
| SN00091819 | -10.3 | -10.8 | -9.4 | -10.0 | -10.3 | -8.9 | -9.9 | -10.8 | -10.3 | -10.1±0.6 | |||
| SN00057230 | -10.2 | -11.3 | -9.1 | -9.8 | -10.2 | -9.1 | -9.9 | -11.3 | -9.7 | -10.1±0.8 | |||
| SN00091818 | -9.9 | -10.9 | -8.7 | -10.8 | -9.7 | -8.7 | -10.8 | -10.9 | -10.2 | -10.1±0.9 | |||
| SN00368505 | -10.7 | -11.3 | -7.8 | -10.3 | -10.5 | -7.8 | -10.3 | -11.2 | -10.7 | -10.1±1.3 | |||
| SN00375686 | -9.9 | -11.0 | -9.6 | -9.8 | -10.0 | -8.6 | -9.8 | -11.0 | -10.9 | -10.1±0.8 | |||
| SN00004125 | -10.4 | -10.6 | -8.9 | -10.2 | -10.4 | -8.9 | -10.2 | -10.6 | -10.4 | -10.1±0.7 | |||
| SN00005495 | -10.3 | -11.2 | -8.7 | -10.1 | -10.2 | -8.5 | -10.1 | -11.2 | -10.3 | -10.1±0.9 | |||
| SN00008643 | -11.1 | -10.3 | -7.6 | -10.2 | -11.1 | -8.7 | -10.3 | -10.3 | -11.0 | -10.1±1.2 | |||
| SN00010270 | -10.8 | -10.5 | -8.9 | -9.7 | -10.9 | -8.9 | -9.6 | -10.5 | -10.8 | -10.1±0.8 | |||
| SN00011708 | -10.6 | -11.4 | -7.9 | -10.2 | -10.7 | -7.9 | -9.9 | -11.4 | -10.6 | -10.1±1.3 | |||
| SN00013412 | -10.4 | -11.0 | -8.8 | -10.0 | -10.3 | -8.8 | -10.0 | -11.0 | -10.3 | -10.1±0.8 | |||
| SN00056879 | -10.2 | -11.0 | -9.3 | -9.9 | -10.2 | -9.3 | -9.9 | -11.0 | -9.8 | -10.1±0.6 | |||
| SN00057129 | -9.7 | -11.2 | -8.5 | -10.2 | -10.3 | -8.9 | -10.2 | -11.2 | -10.4 | -10.1±0.9 | |||
| SN00062876 | -10.3 | -10.8 | -9.0 | -10.4 | -10.3 | -8.7 | -10.1 | -10.8 | -10.2 | -10.1±0.7 | |||
| SN00294466 | -10.6 | -10.0 | -8.7 | -10.4 | -10.6 | -8.8 | -10.4 | -10.0 | -11.0 | -10.1±0.8 | |||
| SN00014408 | -10.2 | -11.2 | -9.1 | -9.8 | -10.1 | -8.9 | -9.8 | -11.2 | -10.2 | -10.1±0.8 | |||
| SN00035416 | -11.0 | -10.3 | -8.5 | -10.7 | -11.0 | -8.5 | -10.7 | -10.3 | -9.5 | -10.1±1.0 | |||
