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 | |||||
| SN00016190 | -9.3 | -8.8 | -10.7 | -9.3 | -8.8 | -11.1 | -9.7±1.0 | |||
| SN00048229 | -9.4 | -8.7 | -11.0 | -9.3 | -8.7 | -10.9 | -9.7±1.0 | |||
| SN00049076 | -9.6 | -8.8 | -10.6 | -9.6 | -8.8 | -10.6 | -9.7±0.8 | |||
| SN00091969 | -9.0 | -9.4 | -10.6 | -9.1 | -9.3 | -10.6 | -9.7±0.7 | |||
| SN00009813 | -8.8 | -9.1 | -11.1 | -8.8 | -9.1 | -11.1 | -9.7±1.1 | |||
| SN00010173 | -9.8 | -9.1 | -10.1 | -9.9 | -9.1 | -10.0 | -9.7±0.5 | |||
| SN00010264 | -8.9 | -9.8 | -10.3 | -9.3 | -9.4 | -10.3 | -9.7±0.6 | |||
| SN00012951 | -10.1 | -9.1 | -10.2 | -9.2 | -9.2 | -10.2 | -9.7±0.6 | |||
| SN00014409 | -10.2 | -8.0 | -10.2 | -10.2 | -9.4 | -10.0 | -9.7±0.9 | |||
| SN00016051 | -10.2 | -9.0 | -9.9 | -10.2 | -8.8 | -9.9 | -9.7±0.6 | |||
| SN00016057 | -10.0 | -9.1 | -9.9 | -10.0 | -9.1 | -9.9 | -9.7±0.4 | |||
| SN00026484 | -9.0 | -9.4 | -10.6 | -9.0 | -9.4 | -10.6 | -9.7±0.7 | |||
| SN00027052 | -9.6 | -9.0 | -10.4 | -9.5 | -9.0 | -10.5 | -9.7±0.7 | |||
| SN00027059 | -10.2 | -8.9 | -10.0 | -10.1 | -8.8 | -10.0 | -9.7±0.6 | |||
| SN00033121 | -9.5 | -8.9 | -10.6 | -9.5 | -8.9 | -10.6 | -9.7±0.8 | |||
| SN00058230 | -9.4 | -9.1 | -10.4 | -9.5 | -9.2 | -10.4 | -9.7±0.6 | |||
| SN00078790 | -9.9 | -9.4 | -10.0 | -9.3 | -9.4 | -10.0 | -9.7±0.3 | |||
| SN00091531 | -10.2 | -8.9 | -9.8 | -10.2 | -9.2 | -9.7 | -9.7±0.5 | |||
| SN00094520 | -9.6 | -8.9 | -10.4 | -9.6 | -9.2 | -10.3 | -9.7±0.6 | |||
| SN00097160 | -9.6 | -8.6 | -10.6 | -9.6 | -9.0 | -10.6 | -9.7±0.8 | |||
| SN00098237 | -9.8 | -8.9 | -10.5 | -9.8 | -9.0 | -10.0 | -9.7±0.6 | |||
| SN00119160 | -9.7 | -9.3 | -10.4 | -9.7 | -8.6 | -10.3 | -9.7±0.7 | |||
| SN00244015 | -9.4 | -9.0 | -10.6 | -9.4 | -9.0 | -10.6 | -9.7±0.7 | |||
| SN00296372 | -9.3 | -8.5 | -11.2 | -9.3 | -8.5 | -11.2 | -9.7±1.2 | |||
| SN00358006 | -9.1 | -9.0 | -10.9 | -9.1 | -9.0 | -10.9 | -9.7±1.0 | |||
| 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 | |||||
| SN00104491 | -10.4 | -10.6 | -8.9 | -9.8 | -10.6 | -8.9 | -9.7 | -8.9 | -10.6 | -9.7 | -10.6 | -8.9 | -9.7 | -10.6 | -8.9 | -9.7 | -10.6 | -8.9 | -9.8±0.7 | |||
| SN00296201 | -9.3 | -10.3 | -9.9 | -9.3 | -10.3 | -9.9 | -9.3 | -9.9 | -10.3 | -9.3 | -9.3 | -9.9 | -9.3 | -10.3 | -9.9 | -9.3 | -10.3 | -9.9 | -9.8±0.4 | |||
| SN00078949 | -9.7 | -10.6 | -9.4 | -9.8 | -10.6 | -9.4 | -9.1 | -9.4 | -10.6 | -9.1 | -10.6 | -9.4 | -9.1 | -10.7 | -9.4 | -9.1 | -10.6 | -9.4 | -9.8±0.6 | |||
| SN00097271 | -10.3 | -10.1 | -8.9 | -10.2 | -10.1 | -8.9 | -10.6 | -8.9 | -10.1 | -10.6 | -10.2 | -7.8 | -10.6 | -10.1 | -8.9 | -10.6 | -10.2 | -8.9 | -9.8±0.8 | |||
| SN00154835 | -9.9 | -10.5 | -9.1 | -10.0 | -10.6 | -9.0 | -9.7 | -9.1 | -10.5 | -9.6 | -10.5 | -9.0 | -9.7 | -10.6 | -9.1 | -9.6 | -10.5 | -9.0 | -9.8±0.6 | |||
| SN00009889 | -9.3 | -10.8 | -9.3 | -9.2 | -10.8 | -9.3 | -9.2 | -9.3 | -10.8 | -9.2 | -10.8 | -9.3 | -9.2 | -10.8 | -9.3 | -9.2 | -10.8 | -9.3 | -9.8±0.7 | |||
| SN00014434 | -10.8 | -9.8 | -8.7 | -10.8 | -9.7 | -8.8 | -10.8 | -8.6 | -9.7 | -10.8 | -10.0 | -8.9 | -10.6 | -9.8 | -8.8 | -10.8 | -10.0 | -8.5 | -9.8±0.9 | |||
| SN00022672 | -10.5 | -10.3 | -8.5 | -10.5 | -10.3 | -8.5 | -10.5 | -8.6 | -10.3 | -10.5 | -10.3 | -8.5 | -10.5 | -10.3 | -8.5 | -10.5 | -10.3 | -8.5 | -9.8±0.9 | |||
| SN00008415 | -10.1 | -10.7 | -8.5 | -10.1 | -10.7 | -8.5 | -10.1 | -8.5 | -10.7 | -10.1 | -10.7 | -8.5 | -10.2 | -10.7 | -8.5 | -10.1 | -10.7 | -8.5 | -9.8±1.0 | |||
| SN00010367 | -9.6 | -10.6 | -9.2 | -9.5 | -10.6 | -9.2 | -9.5 | -9.2 | -10.6 | -9.5 | -10.6 | -9.2 | -9.5 | -10.6 | -9.2 | -9.5 | -10.6 | -9.2 | -9.8±0.6 | |||
| SN00093850 | -10.0 | -10.2 | -9.2 | -10.0 | -10.2 | -8.7 | -10.0 | -9.2 | -10.2 | -10.0 | -10.2 | -9.2 | -10.0 | -10.2 | -9.2 | -10.0 | -10.2 | -9.2 | -9.8±0.5 | |||
| SN00004137 | -10.0 | -10.3 | -9.0 | -10.0 | -10.3 | -9.0 | -10.0 | -9.0 | -10.3 | -10.0 | -10.3 | -9.0 | -10.0 | -10.3 | -9.0 | -10.0 | -10.3 | -9.0 | -9.8±0.6 | |||
| SN00014387 | -10.7 | -10.0 | -8.7 | -10.7 | -10.0 | -8.4 | -10.8 | -8.4 | -10.0 | -10.7 | -10.0 | -8.8 | -10.7 | -10.0 | -8.8 | -10.7 | -10.0 | -8.4 | -9.8±0.9 | |||
| SN00048229 | -9.3 | -11.2 | -8.8 | -9.3 | -11.2 | -8.8 | -9.3 | -8.8 | -11.2 | -9.3 | -11.2 | -8.8 | -9.3 | -11.2 | -8.8 | -9.3 | -11.2 | -8.8 | -9.8±1.1 | |||
| SN00092316 | -9.9 | -10.7 | -8.7 | -9.9 | -10.7 | -8.7 | -9.9 | -8.7 | -10.7 | -9.9 | -10.7 | -8.7 | -9.9 | -10.7 | -8.7 | -9.9 | -10.7 | -8.7 | -9.8±0.8 | |||
| SN00013017 | -10.7 | -9.7 | -8.9 | -10.7 | -9.7 | -8.9 | -10.7 | -9.0 | -9.7 | -10.7 | -9.7 | -8.9 | -10.7 | -9.7 | -8.9 | -10.7 | -9.7 | -8.8 | -9.8±0.8 | |||
| SN00015517 | -10.1 | -10.5 | -8.8 | -10.1 | -10.4 | -8.8 | -10.1 | -8.8 | -10.4 | -10.1 | -10.4 | -8.8 | -10.1 | -10.4 | -8.8 | -10.1 | -10.4 | -8.7 | -9.8±0.7 | |||
| SN00100754 | -10.8 | -9.7 | -9.0 | -10.7 | -9.8 | -8.8 | -10.8 | -8.8 | -9.7 | -10.8 | -9.7 | -8.3 | -10.8 | -9.7 | -9.0 | -10.8 | -9.7 | -8.9 | -9.8±0.8 | |||
| SN00104467 | -10.5 | -10.2 | -8.6 | -10.5 | -10.2 | -8.6 | -10.5 | -8.6 | -10.2 | -10.5 | -10.2 | -8.6 | -10.5 | -10.2 | -8.5 | -10.5 | -10.3 | -8.6 | -9.8±0.9 | |||
| SN00078790 | -10.0 | -10.3 | -8.9 | -10.0 | -10.3 | -9.2 | -9.7 | -9.3 | -10.3 | -9.7 | -10.4 | -9.1 | -10.3 | -10.3 | -9.2 | -9.6 | -10.3 | -8.8 | -9.8±0.6 | |||
| SN00086264 | -9.3 | -11.5 | -8.3 | -9.3 | -11.5 | -8.3 | -9.3 | -8.3 | -11.5 | -9.3 | -11.5 | -8.9 | -9.3 | -11.5 | -8.3 | -9.2 | -11.5 | -8.9 | -9.8±1.3 | |||
| SN00090151 | -9.3 | -10.7 | -9.3 | -9.3 | -10.7 | -9.2 | -9.3 | -9.3 | -10.7 | -9.3 | -10.7 | -9.3 | -9.3 | -10.7 | -9.3 | -9.3 | -10.7 | -9.3 | -9.8±0.7 | |||
| SN00092171 | -9.7 | -10.8 | -8.1 | -9.8 | -10.8 | -9.3 | -9.8 | -8.1 | -10.3 | -9.7 | -10.3 | -9.3 | -9.8 | -10.8 | -9.3 | -9.7 | -10.8 | -9.3 | -9.8±0.8 | |||
| SN00096299 | -9.7 | -10.7 | -8.8 | -9.8 | -10.8 | -8.8 | -9.7 | -8.8 | -10.7 | -9.8 | -10.7 | -8.8 | -9.8 | -10.7 | -8.8 | -9.8 | -10.7 | -8.8 | -9.8±0.8 | |||
| SN00270656 | -10.4 | -10.0 | -9.0 | -10.4 | -10.0 | -9.0 | -10.5 | -9.0 | -9.9 | -10.4 | -10.0 | -8.9 | -9.9 | -10.0 | -8.9 | -10.5 | -10.0 | -8.9 | -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 | |||||
| SN00092316 | -9.2 | -9.7 | -8.4 | -8.4 | -8.3 | -9.6 | -8.9±0.6 | |||
| SN00104722 | -8.9 | -9.5 | -8.3 | -8.5 | -8.3 | -10.1 | -8.9±0.7 | |||
| SN00115314 | -8.1 | -10.0 | -8.5 | -8.5 | -8.0 | -10.5 | -8.9±1.0 | |||
| SN00115546 | -9.1 | -9.4 | -9.1 | -8.9 | -7.7 | -9.4 | -8.9±0.6 | |||
| SN00151609 | -9.0 | -9.4 | -8.6 | -8.7 | -7.8 | -10.1 | -8.9±0.7 | |||
| SN00154300 | -9.8 | -9.3 | -7.4 | -7.4 | -9.1 | -10.6 | -8.9±1.2 | |||
| SN00253076 | -8.8 | -8.6 | -9.2 | -9.4 | -8.1 | -9.5 | -8.9±0.5 | |||
| SN00016049 | -8.7 | -9.9 | -9.0 | -7.9 | -8.9 | -9.2 | -8.9±0.6 | |||
| SN00016396 | -8.7 | -8.7 | -8.8 | -8.4 | -8.7 | -10.3 | -8.9±0.6 | |||
| SN00024848 | -8.4 | -9.2 | -8.5 | -8.2 | -9.1 | -10.2 | -8.9±0.7 | |||
| SN00082592 | -9.1 | -8.8 | -8.5 | -8.1 | -8.8 | -10.3 | -8.9±0.7 | |||
| SN00090302 | -8.9 | -9.6 | -8.8 | -8.5 | -7.9 | -9.9 | -8.9±0.7 | |||
| SN00098757 | -10.1 | -8.9 | -9.1 | -8.2 | -7.9 | -9.4 | -8.9±0.7 | |||
| SN00015408 | -8.3 | -9.3 | -8.6 | -7.7 | -9.5 | -10.1 | -8.9±0.8 | |||
| SN00090974 | -8.9 | -9.4 | -8.3 | -8.3 | -7.7 | -10.9 | -8.9±1.0 | |||
| SN00099096 | -10.3 | -8.3 | -9.0 | -8.8 | -8.0 | -9.1 | -8.9±0.7 | |||
| SN00103215 | -8.6 | -10.0 | -8.8 | -7.9 | -8.1 | -10.1 | -8.9±0.9 | |||
| SN00148949 | -10.2 | -8.0 | -9.4 | -8.3 | -7.2 | -10.4 | -8.9±1.2 | |||
| SN00010840 | -9.5 | -8.9 | -9.4 | -8.8 | -7.8 | -9.1 | -8.9±0.6 | |||
| SN00016060 | -8.8 | -9.1 | -8.8 | -8.7 | -8.6 | -9.5 | -8.9±0.3 | |||
| SN00018917 | -9.5 | -8.9 | -8.7 | -8.4 | -8.6 | -9.4 | -8.9±0.4 | |||
| SN00021247 | -9.6 | -8.7 | -8.2 | -8.7 | -8.2 | -10.1 | -8.9±0.7 | |||
| SN00021592 | -8.9 | -9.5 | -8.6 | -8.9 | -8.4 | -9.2 | -8.9±0.4 | |||
| SN00025115 | -9.6 | -9.1 | -8.6 | -8.9 | -8.3 | -9.0 | -8.9±0.4 | |||
| SN00027223 | -9.3 | -8.9 | -8.8 | -8.5 | -8.7 | -9.3 | -8.9±0.3 | |||
| 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 | |||||
| SN00242770 | -10.6 | -10.7 | -8.4 | -9.5 | -10.6 | -8.4 | -9.5 | -10.7 | -11.1 | -9.9±1.0 | |||
| SN00010216 | -10.5 | -10.8 | -8.7 | -9.2 | -10.5 | -8.7 | -9.4 | -10.8 | -10.8 | -9.9±0.9 | |||
| SN00012598 | -10.4 | -11.0 | -8.6 | -9.5 | -10.5 | -8.3 | -9.5 | -10.9 | -10.7 | -9.9±1.0 | |||
| SN00016835 | -10.6 | -10.8 | -8.7 | -9.6 | -10.4 | -8.6 | -9.6 | -10.7 | -10.4 | -9.9±0.8 | |||
| SN00022794 | -10.4 | -10.2 | -9.1 | -9.7 | -10.4 | -8.9 | -9.8 | -10.5 | -10.4 | -9.9±0.6 | |||
| SN00103622 | -10.5 | -11.2 | -8.4 | -9.3 | -10.5 | -8.4 | -9.1 | -11.2 | -10.8 | -9.9±1.1 | |||
| SN00104884 | -10.2 | -10.6 | -9.0 | -9.7 | -10.2 | -9.0 | -9.7 | -10.9 | -10.1 | -9.9±0.7 | |||
| SN00149499 | -10.4 | -10.3 | -9.2 | -9.7 | -10.1 | -9.2 | -9.7 | -10.3 | -10.5 | -9.9±0.5 | |||
| SN00010818 | -10.6 | -11.1 | -8.5 | -9.3 | -10.6 | -8.3 | -9.3 | -11.1 | -10.6 | -9.9±1.1 | |||
| SN00014404 | -10.3 | -11.1 | -8.7 | -9.5 | -10.3 | -8.7 | -9.5 | -11.1 | -10.2 | -9.9±0.9 | |||
| SN00058335 | -10.4 | -10.2 | -8.7 | -10.0 | -10.3 | -8.7 | -10.1 | -10.2 | -10.8 | -9.9±0.7 | |||
| SN00058865 | -10.2 | -10.7 | -8.4 | -10.3 | -10.1 | -8.4 | -10.3 | -10.7 | -10.3 | -9.9±0.9 | |||
| SN00062720 | -10.6 | -10.6 | -8.7 | -9.5 | -10.6 | -8.7 | -9.5 | -10.6 | -10.6 | -9.9±0.8 | |||
| SN00103860 | -10.5 | -10.1 | -9.2 | -9.5 | -10.6 | -9.1 | -9.7 | -10.1 | -10.6 | -9.9±0.6 | |||
| SN00034927 | -10.5 | -10.7 | -8.2 | -9.8 | -10.5 | -8.7 | -9.7 | -10.7 | -10.5 | -9.9±0.9 | |||
| SN00062177 | -9.6 | -11.0 | -9.0 | -10.1 | -9.7 | -9.1 | -10.0 | -10.9 | -9.9 | -9.9±0.7 | |||
| SN00151623 | -10.2 | -10.8 | -8.7 | -9.9 | -10.1 | -8.7 | -9.9 | -10.9 | -10.1 | -9.9±0.8 | |||
| SN00010259 | -10.7 | -10.3 | -8.7 | -9.8 | -10.6 | -8.4 | -9.9 | -10.3 | -10.6 | -9.9±0.8 | |||
| SN00014314 | -10.4 | -10.1 | -8.9 | -9.7 | -11.0 | -8.5 | -9.7 | -10.1 | -10.9 | -9.9±0.8 | |||
| SN00014386 | -10.5 | -10.1 | -8.4 | -10.1 | -10.5 | -8.9 | -10.2 | -10.1 | -10.5 | -9.9±0.8 | |||
| SN00015408 | -10.5 | -10.7 | -8.7 | -9.7 | -10.5 | -8.6 | -9.6 | -10.5 | -10.5 | -9.9±0.8 | |||
| SN00016006 | -9.8 | -11.6 | -8.5 | -9.2 | -10.7 | -8.5 | -9.2 | -11.6 | -10.2 | -9.9±1.2 | |||
| SN00021648 | -10.4 | -10.0 | -9.0 | -10.0 | -10.4 | -9.0 | -10.1 | -10.0 | -10.4 | -9.9±0.6 | |||
| SN00024186 | -11.0 | -10.6 | -8.3 | -9.2 | -11.1 | -8.3 | -9.2 | -10.5 | -11.1 | -9.9±1.2 | |||
| SN00024848 | -10.4 | -10.8 | -7.9 | -10.1 | -10.4 | -8.5 | -10.0 | -10.8 | -10.4 | -9.9±1.0 | |||
