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 | |||||
SN00009178 | -10.3 | -9.4 | -10.6 | -10.3 | -9.2 | -10.6 | -10.1±0.6 | |||
SN00013922 | -10.2 | -9.8 | -10.2 | -10.2 | -9.8 | -10.2 | -10.1±0.2 | |||
SN00115523 | -9.7 | -9.4 | -11.1 | -9.7 | -9.4 | -11.1 | -10.1±0.8 | |||
SN00026459 | -10.1 | -9.7 | -10.4 | -10.1 | -9.7 | -10.4 | -10.1±0.3 | |||
SN00104033 | -9.9 | -9.4 | -10.9 | -9.9 | -9.4 | -10.9 | -10.1±0.7 | |||
SN00148919 | -10.7 | -9.1 | -10.6 | -10.2 | -9.2 | -10.6 | -10.1±0.7 | |||
SN00012150 | -9.4 | -9.8 | -10.9 | -9.7 | -9.8 | -10.8 | -10.1±0.6 | |||
SN00136834 | -9.6 | -9.4 | -11.2 | -9.6 | -9.4 | -11.2 | -10.1±0.9 | |||
SN00004095 | -10.0 | -9.5 | -10.6 | -10.1 | -9.5 | -10.6 | -10.1±0.5 | |||
SN00086391 | -9.9 | -8.8 | -11.1 | -9.9 | -9.5 | -11.1 | -10.1±0.9 | |||
SN00010818 | -9.9 | -9.5 | -10.8 | -9.8 | -9.4 | -10.9 | -10.1±0.6 | |||
SN00016054 | -10.0 | -9.9 | -10.2 | -10.3 | -9.7 | -10.2 | -10.1±0.2 | |||
SN00016061 | -9.2 | -10.0 | -11.0 | -9.1 | -10.0 | -11.0 | -10.1±0.8 | |||
SN00228565 | -10.3 | -9.4 | -10.5 | -10.3 | -9.3 | -10.5 | -10.1±0.6 | |||
SN00272029 | -9.5 | -9.5 | -11.2 | -9.5 | -9.4 | -11.2 | -10.1±0.9 | |||
SN00058587 | -9.8 | -9.3 | -11.1 | -9.6 | -9.3 | -11.1 | -10.0±0.8 | |||
SN00393112 | -9.8 | -9.7 | -10.6 | -9.8 | -9.7 | -10.6 | -10.0±0.4 | |||
SN00008410 | -9.9 | -9.6 | -10.6 | -9.9 | -9.6 | -10.6 | -10.0±0.5 | |||
SN00100818 | -10.1 | -9.6 | -10.4 | -10.1 | -9.6 | -10.4 | -10.0±0.4 | |||
SN00005268 | -9.2 | -9.4 | -11.0 | -10.1 | -9.4 | -11.0 | -10.0±0.8 | |||
SN00115356 | -9.8 | -9.2 | -11.0 | -10.0 | -9.1 | -11.0 | -10.0±0.8 | |||
SN00338009 | -10.1 | -9.4 | -10.5 | -10.1 | -9.4 | -10.6 | -10.0±0.5 | |||
SN00021592 | -10.1 | -9.2 | -10.8 | -10.1 | -9.1 | -10.8 | -10.0±0.7 | |||
SN00115515 | -9.5 | -9.2 | -11.3 | -9.5 | -9.3 | -11.3 | -10.0±1.0 | |||
SN00005259 | -10.1 | -8.9 | -11.0 | -10.1 | -8.9 | -11.0 | -10.0±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 | |||||
SN00016810 | -11.2 | -10.4 | -8.5 | -11.3 | -10.4 | -8.0 | -11.3 | -9.0 | -10.4 | -11.3 | -10.4 | -8.8 | -11.2 | -10.7 | -8.9 | -11.3 | -10.4 | -8.5 | -10.1±1.2 | |||
SN00004052 | -10.4 | -11.2 | -8.7 | -10.4 | -11.2 | -8.7 | -10.3 | -8.7 | -11.1 | -10.2 | -11.1 | -8.7 | -10.3 | -11.2 | -9.3 | -10.3 | -11.2 | -9.0 | -10.1±1.0 | |||
SN00098237 | -10.5 | -10.7 | -9.5 | -10.2 | -10.5 | -9.5 | -10.2 | -9.5 | -10.5 | -10.3 | -10.5 | -9.5 | -10.3 | -10.5 | -9.5 | -10.3 | -10.5 | -9.5 | -10.1±0.5 | |||
SN00018926 | -10.6 | -10.2 | -9.6 | -10.5 | -10.3 | -9.6 | -10.4 | -9.5 | -10.3 | -10.3 | -10.3 | -9.6 | -10.4 | -10.3 | -9.6 | -10.4 | -10.4 | -9.6 | -10.1±0.4 | |||
SN00035425 | -10.6 | -10.9 | -8.7 | -10.7 | -10.9 | -8.7 | -10.5 | -8.9 | -10.9 | -10.7 | -10.9 | -9.1 | -10.6 | -10.9 | -8.7 | -10.6 | -10.9 | -8.7 | -10.1±1.0 | |||
SN00018323 | -10.7 | -10.8 | -9.1 | -10.7 | -10.8 | -7.6 | -10.7 | -9.1 | -10.8 | -10.7 | -10.8 | -9.0 | -10.7 | -10.8 | -9.0 | -10.7 | -10.8 | -9.1 | -10.1±1.0 | |||
SN00021592 | -10.9 | -10.6 | -8.7 | -11.0 | -10.5 | -9.0 | -10.9 | -8.7 | -10.6 | -11.0 | -10.5 | -8.6 | -11.0 | -10.5 | -8.6 | -11.1 | -10.6 | -9.1 | -10.1±1.0 | |||
SN00148919 | -11.5 | -10.6 | -8.3 | -11.4 | -10.6 | -8.3 | -11.5 | -8.3 | -10.6 | -11.5 | -10.6 | -8.1 | -11.5 | -10.5 | -8.3 | -11.4 | -10.6 | -8.2 | -10.1±1.4 | |||
SN00152210 | -11.4 | -10.6 | -8.6 | -11.4 | -10.6 | -8.6 | -10.7 | -8.6 | -10.6 | -10.7 | -10.6 | -9.3 | -10.7 | -10.6 | -8.9 | -10.7 | -10.6 | -8.6 | -10.1±1.0 | |||
SN00082708 | -10.9 | -10.4 | -9.0 | -10.9 | -10.4 | -9.0 | -10.9 | -9.0 | -10.4 | -10.9 | -10.4 | -8.9 | -10.9 | -10.4 | -9.0 | -10.9 | -10.4 | -9.0 | -10.1±0.8 | |||
SN00295987 | -10.0 | -10.4 | -9.9 | -10.0 | -10.4 | -9.9 | -9.9 | -9.9 | -10.4 | -9.9 | -10.4 | -9.9 | -10.0 | -10.3 | -10.0 | -10.0 | -10.4 | -10.0 | -10.1±0.2 | |||
SN00016045 | -10.4 | -10.6 | -9.3 | -10.5 | -10.6 | -9.3 | -10.5 | -9.2 | -10.6 | -10.4 | -10.6 | -9.2 | -10.5 | -10.6 | -9.2 | -10.4 | -10.6 | -9.2 | -10.1±0.6 | |||
SN00115523 | -10.2 | -11.2 | -9.0 | -10.2 | -11.2 | -9.0 | -10.1 | -9.0 | -11.2 | -10.1 | -11.2 | -9.1 | -9.4 | -11.3 | -9.1 | -10.1 | -11.2 | -9.1 | -10.1±0.9 | |||
SN00023859 | -10.5 | -10.3 | -9.5 | -10.4 | -10.3 | -9.5 | -10.5 | -9.5 | -10.3 | -10.4 | -10.3 | -9.5 | -10.5 | -10.4 | -9.5 | -10.5 | -10.3 | -9.4 | -10.1±0.4 | |||
SN00012790 | -10.0 | -10.7 | -9.7 | -10.0 | -10.7 | -9.7 | -9.8 | -9.7 | -10.7 | -9.8 | -10.7 | -9.7 | -9.8 | -10.7 | -9.7 | -9.8 | -10.7 | -9.7 | -10.1±0.5 | |||
SN00016042 | -10.7 | -10.1 | -9.5 | -10.7 | -10.1 | -9.5 | -10.7 | -9.4 | -10.1 | -10.7 | -10.1 | -9.4 | -10.7 | -10.1 | -9.5 | -10.7 | -10.1 | -9.5 | -10.1±0.5 | |||
SN00141859 | -10.1 | -10.8 | -9.2 | -10.2 | -10.8 | -9.1 | -10.4 | -9.2 | -10.8 | -10.4 | -10.8 | -9.1 | -10.4 | -10.8 | -9.2 | -10.4 | -10.7 | -9.2 | -10.1±0.7 | |||
SN00272883 | -10.5 | -10.9 | -9.3 | -10.5 | -10.9 | -9.1 | -10.1 | -9.2 | -10.9 | -10.1 | -10.9 | -9.0 | -10.1 | -10.9 | -9.0 | -10.1 | -10.9 | -9.1 | -10.1±0.8 | |||
SN00012056 | -10.7 | -10.9 | -9.1 | -10.0 | -10.9 | -9.1 | -10.6 | -8.7 | -10.9 | -10.0 | -10.9 | -9.4 | -10.0 | -10.9 | -8.6 | -10.6 | -10.9 | -9.1 | -10.1±0.9 | |||
SN00018896 | -11.3 | -10.5 | -9.2 | -11.3 | -10.4 | -7.7 | -11.3 | -7.6 | -10.4 | -11.3 | -10.4 | -8.6 | -11.3 | -10.4 | -9.1 | -11.3 | -10.5 | -8.7 | -10.1±1.3 | |||
SN00025122 | -11.2 | -10.3 | -8.8 | -11.2 | -10.3 | -9.0 | -11.2 | -8.5 | -10.2 | -11.1 | -10.2 | -9.0 | -11.2 | -10.3 | -8.9 | -11.2 | -10.3 | -8.4 | -10.1±1.0 | |||
SN00026459 | -10.3 | -10.7 | -9.2 | -10.3 | -10.8 | -9.3 | -10.3 | -9.2 | -10.7 | -10.3 | -10.8 | -9.2 | -10.3 | -10.3 | -9.2 | -10.3 | -10.8 | -9.2 | -10.1±0.6 | |||
SN00081675 | -9.9 | -11.4 | -9.2 | -9.9 | -11.3 | -9.2 | -9.7 | -9.0 | -10.8 | -9.8 | -11.4 | -9.0 | -9.8 | -11.4 | -9.2 | -9.8 | -11.4 | -9.0 | -10.1±0.9 | |||
SN00026279 | -10.4 | -10.6 | -9.4 | -10.3 | -10.6 | -9.1 | -10.4 | -9.3 | -10.6 | -10.4 | -10.6 | -9.3 | -10.4 | -10.6 | -9.1 | -10.4 | -10.6 | -9.1 | -10.1±0.6 | |||
SN00026942 | -10.8 | -10.2 | -9.5 | -10.5 | -10.2 | -9.1 | -10.4 | -9.4 | -10.2 | -10.5 | -10.3 | -9.5 | -10.6 | -10.2 | -9.4 | -10.6 | -10.2 | -9.5 | -10.1±0.5 |
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 | |||||
SN00018605 | -9.0 | -9.8 | -8.5 | -8.5 | -8.5 | -10.8 | -9.2±0.9 | |||
SN00019551 | -9.5 | -9.2 | -8.8 | -8.9 | -8.5 | -10.2 | -9.2±0.6 | |||
SN00035416 | -10.1 | -8.9 | -9.4 | -8.2 | -9.5 | -9.0 | -9.2±0.6 | |||
SN00071659 | -9.6 | -9.7 | -9.7 | -8.7 | -8.2 | -9.2 | -9.2±0.6 | |||
SN00081845 | -10.0 | -9.2 | -9.2 | -8.4 | -8.1 | -10.2 | -9.2±0.8 | |||
SN00092391 | -9.2 | -10.4 | -9.2 | -9.2 | -8.3 | -8.8 | -9.2±0.6 | |||
SN00012466 | -8.9 | -9.4 | -9.5 | -9.5 | -7.7 | -10.0 | -9.2±0.7 | |||
SN00013922 | -9.8 | -10.0 | -9.5 | -9.5 | -8.0 | -8.2 | -9.2±0.8 | |||
SN00057112 | -9.1 | -9.4 | -8.5 | -9.5 | -8.2 | -10.3 | -9.2±0.7 | |||
SN00058722 | -9.0 | -9.4 | -9.2 | -9.2 | -8.2 | -10.0 | -9.2±0.5 | |||
SN00071571 | -9.2 | -9.8 | -9.1 | -8.6 | -8.1 | -10.2 | -9.2±0.7 | |||
SN00091547 | -8.4 | -9.9 | -9.1 | -9.1 | -7.9 | -10.6 | -9.2±0.9 | |||
SN00094544 | -9.3 | -9.8 | -8.2 | -9.1 | -8.5 | -10.1 | -9.2±0.7 | |||
SN00123558 | -9.0 | -10.8 | -8.0 | -8.2 | -7.9 | -11.1 | -9.2±1.3 | |||
SN00250922 | -8.5 | -10.2 | -8.7 | -8.7 | -8.5 | -10.4 | -9.2±0.8 | |||
SN00323841 | -9.3 | -10.1 | -9.8 | -8.2 | -8.3 | -9.3 | -9.2±0.7 | |||
SN00372243 | -9.0 | -10.0 | -8.5 | -8.5 | -8.8 | -10.2 | -9.2±0.7 | |||
SN00004137 | -9.8 | -9.7 | -9.3 | -9.3 | -8.2 | -8.6 | -9.2±0.6 | |||
SN00015647 | -9.3 | -9.6 | -9.4 | -8.7 | -8.1 | -9.8 | -9.2±0.6 | |||
SN00016013 | -9.1 | -9.2 | -8.0 | -8.3 | -9.2 | -11.1 | -9.2±1.0 | |||
SN00023860 | -9.3 | -8.5 | -9.3 | -8.7 | -8.7 | -10.4 | -9.2±0.6 | |||
SN00057129 | -9.1 | -9.7 | -8.9 | -8.8 | -8.4 | -10.0 | -9.2±0.5 | |||
SN00148919 | -8.9 | -9.4 | -9.0 | -8.6 | -8.5 | -10.5 | -9.2±0.7 | |||
SN00062177 | -9.1 | -9.4 | -8.8 | -9.0 | -8.4 | -10.2 | -9.2±0.6 | |||
SN00153579 | -9.8 | -9.4 | -8.3 | -8.3 | -8.9 | -10.1 | -9.1±0.7 |
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 | |||||
SN00016045 | -10.4 | -11.1 | -9.6 | -10.3 | -10.4 | -8.5 | -10.3 | -11.1 | -10.4 | -10.2±0.8 | |||
SN00073625 | -10.9 | -9.9 | -9.2 | -10.9 | -10.8 | -8.8 | -10.8 | -9.9 | -10.9 | -10.2±0.8 | |||
SN00075782 | -10.4 | -10.5 | -9.2 | -10.7 | -10.4 | -9.3 | -10.7 | -10.5 | -10.4 | -10.2±0.6 | |||
SN00115356 | -11.1 | -10.7 | -8.0 | -10.9 | -11.1 | -7.5 | -10.9 | -10.7 | -11.2 | -10.2±1.4 | |||
SN00094520 | -10.2 | -11.2 | -8.9 | -10.2 | -10.3 | -8.9 | -10.2 | -11.2 | -11.0 | -10.2±0.9 | |||
SN00023794 | -8.6 | -10.9 | -9.6 | -10.4 | -10.6 | -9.6 | -10.4 | -10.9 | -11.0 | -10.2±0.8 | |||
SN00004433 | -10.5 | -11.2 | -9.4 | -9.8 | -10.5 | -9.4 | -9.8 | -11.1 | -10.3 | -10.2±0.7 | |||
SN00005268 | -10.7 | -11.4 | -8.8 | -9.6 | -10.7 | -8.9 | -9.7 | -11.4 | -10.8 | -10.2±1.0 | |||
SN00005542 | -11.0 | -10.8 | -8.5 | -10.1 | -11.1 | -8.5 | -10.2 | -10.8 | -11.0 | -10.2±1.0 | |||
SN00092319 | -10.4 | -11.0 | -8.6 | -10.6 | -10.8 | -8.6 | -10.7 | -11.0 | -10.3 | -10.2±0.9 | |||
SN00097151 | -10.7 | -11.0 | -8.7 | -10.2 | -10.7 | -8.7 | -10.2 | -11.0 | -10.8 | -10.2±0.9 | |||
SN00113401 | -10.4 | -10.9 | -8.7 | -10.7 | -10.4 | -8.7 | -10.6 | -11.0 | -10.6 | -10.2±0.9 | |||
SN00115515 | -11.4 | -10.4 | -8.2 | -10.3 | -11.4 | -8.1 | -10.3 | -10.5 | -11.4 | -10.2±1.3 | |||
SN00016048 | -10.7 | -9.8 | -9.7 | -10.4 | -11.0 | -9.7 | -10.4 | -9.9 | -10.3 | -10.2±0.5 | |||
SN00058332 | -10.6 | -11.0 | -9.0 | -10.2 | -10.6 | -9.0 | -10.1 | -10.7 | -10.7 | -10.2±0.7 | |||
SN00084580 | -10.4 | -11.4 | -8.5 | -10.2 | -10.4 | -8.5 | -10.2 | -11.4 | -10.9 | -10.2±1.1 | |||
SN00092060 | -10.8 | -10.7 | -8.9 | -10.5 | -10.9 | -8.1 | -10.5 | -10.7 | -10.8 | -10.2±1.0 | |||
SN00287328 | -10.6 | -11.2 | -8.8 | -9.7 | -10.6 | -9.4 | -9.7 | -11.2 | -10.7 | -10.2±0.8 | |||
SN00092171 | -10.3 | -11.6 | -8.8 | -10.5 | -10.3 | -8.9 | -9.6 | -11.6 | -10.3 | -10.2±1.0 | |||
SN00100819 | -10.8 | -10.5 | -9.9 | -9.7 | -10.9 | -9.9 | -9.6 | -10.5 | -10.1 | -10.2±0.5 | |||
SN00010840 | -10.8 | -10.9 | -9.2 | -9.7 | -10.8 | -9.2 | -10.0 | -10.7 | -10.5 | -10.2±0.7 | |||
SN00016009 | -10.5 | -10.9 | -8.9 | -10.5 | -10.4 | -8.8 | -10.5 | -10.9 | -10.4 | -10.2±0.8 | |||
SN00115577 | -10.4 | -11.2 | -8.9 | -10.2 | -10.4 | -9.0 | -10.1 | -11.2 | -10.4 | -10.2±0.8 | |||
SN00245001 | -9.6 | -10.9 | -9.5 | -10.5 | -9.5 | -9.5 | -10.5 | -10.9 | -10.9 | -10.2±0.7 | |||
SN00004144 | -11.0 | -10.3 | -8.4 | -10.7 | -11.0 | -8.3 | -10.7 | -10.3 | -11.1 | -10.2±1.1 |