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 | |||||
SN00004052 | -10.2 | -9.2 | -11.0 | -10.2 | -9.2 | -11.0 | -10.1±0.8 | |||
SN00012462 | -11.0 | -8.6 | -10.8 | -10.9 | -8.7 | -10.8 | -10.1±1.2 | |||
SN00012477 | -10.7 | -8.6 | -10.7 | -10.7 | -9.3 | -10.8 | -10.1±0.9 | |||
SN00073625 | -10.5 | -9.4 | -10.5 | -10.5 | -9.4 | -10.5 | -10.1±0.6 | |||
SN00086264 | -10.0 | -9.2 | -11.2 | -10.0 | -9.2 | -11.2 | -10.1±0.9 | |||
SN00092393 | -9.9 | -9.7 | -10.8 | -9.9 | -9.7 | -10.8 | -10.1±0.5 | |||
SN00287328 | -9.5 | -9.4 | -11.5 | -9.5 | -9.4 | -11.5 | -10.1±1.1 | |||
SN00317979 | -9.7 | -9.4 | -11.3 | -9.7 | -9.4 | -11.3 | -10.1±0.9 | |||
SN00091818 | -10.1 | -9.0 | -11.1 | -10.1 | -9.3 | -11.1 | -10.1±0.9 | |||
SN00081691 | -9.9 | -9.1 | -11.4 | -9.9 | -9.1 | -11.3 | -10.1±1.0 | |||
SN00009726 | -9.6 | -9.9 | -10.9 | -9.6 | -9.8 | -10.9 | -10.1±0.6 | |||
SN00081675 | -10.1 | -9.4 | -10.7 | -9.8 | -9.3 | -11.4 | -10.1±0.8 | |||
SN00313455 | -8.9 | -10.2 | -10.9 | -9.6 | -10.2 | -10.9 | -10.1±0.8 | |||
SN00115426 | -9.4 | -10.1 | -10.8 | -9.4 | -10.1 | -10.8 | -10.1±0.6 | |||
SN00010270 | -9.8 | -9.6 | -11.0 | -9.5 | -9.7 | -11.0 | -10.1±0.7 | |||
SN00012056 | -9.5 | -9.7 | -11.1 | -9.5 | -9.7 | -11.1 | -10.1±0.8 | |||
SN00073626 | -10.3 | -9.5 | -10.5 | -10.3 | -9.5 | -10.5 | -10.1±0.5 | |||
SN00321000 | -9.7 | -9.2 | -11.4 | -9.7 | -9.2 | -11.4 | -10.1±1.0 | |||
SN00010273 | -9.8 | -9.3 | -11.2 | -9.7 | -9.2 | -11.3 | -10.1±0.9 | |||
SN00035416 | -9.5 | -9.8 | -11.0 | -9.3 | -9.8 | -11.1 | -10.1±0.8 | |||
SN00082480 | -10.1 | -9.5 | -10.1 | -11.1 | -9.5 | -10.2 | -10.1±0.6 | |||
SN00095188 | -9.6 | -9.7 | -10.8 | -10.3 | -9.3 | -10.8 | -10.1±0.6 | |||
SN00311698 | -9.6 | -9.7 | -11.1 | -9.4 | -9.6 | -11.1 | -10.1±0.8 | |||
SN00318144 | -10.4 | -10.1 | -9.7 | -10.5 | -10.1 | -9.7 | -10.1±0.3 | |||
SN00379696 | -9.4 | -10.2 | -10.6 | -9.5 | -10.2 | -10.6 | -10.1±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 | |||||
SN00111882 | -10.1 | -10.9 | -9.5 | -10.1 | -10.9 | -9.5 | -10.2 | -9.6 | -10.9 | -10.1 | -11.0 | -9.3 | -10.2 | -10.9 | -9.5 | -10.0 | -10.9 | -9.6 | -10.2±0.6 | |||
SN00014342 | -10.6 | -10.8 | -9.2 | -10.7 | -10.9 | -9.3 | -10.3 | -9.2 | -10.9 | -10.4 | -10.9 | -9.4 | -10.5 | -10.9 | -9.3 | -10.0 | -10.6 | -9.2 | -10.2±0.7 | |||
SN00023793 | -10.8 | -10.4 | -9.7 | -10.6 | -10.2 | -9.7 | -10.4 | -9.7 | -10.5 | -10.4 | -10.2 | -9.7 | -10.4 | -10.4 | -9.7 | -10.4 | -10.5 | -9.4 | -10.2±0.4 | |||
SN00016009 | -10.6 | -10.9 | -8.6 | -10.7 | -10.9 | -8.7 | -10.6 | -9.4 | -10.9 | -10.6 | -10.9 | -8.8 | -10.7 | -10.9 | -9.6 | -10.6 | -10.9 | -8.8 | -10.2±0.9 | |||
SN00016811 | -11.2 | -10.6 | -9.3 | -11.1 | -10.6 | -7.9 | -11.2 | -9.3 | -10.6 | -11.1 | -10.6 | -9.3 | -11.2 | -10.6 | -8.0 | -11.2 | -10.6 | -8.7 | -10.2±1.1 | |||
SN00318043 | -10.2 | -10.6 | -9.7 | -10.1 | -10.6 | -9.7 | -10.2 | -9.7 | -10.7 | -10.2 | -10.6 | -9.7 | -10.2 | -10.7 | -9.7 | -10.1 | -10.6 | -9.7 | -10.2±0.4 | |||
SN00027246 | -11.1 | -10.7 | -8.7 | -11.1 | -10.7 | -8.5 | -11.2 | -8.7 | -10.7 | -11.1 | -10.7 | -8.6 | -11.2 | -10.7 | -8.8 | -11.1 | -10.7 | -8.6 | -10.2±1.1 | |||
SN00075782 | -10.8 | -10.6 | -9.1 | -10.8 | -10.7 | -9.1 | -10.8 | -9.1 | -10.6 | -10.8 | -10.6 | -9.1 | -10.8 | -10.6 | -9.0 | -10.8 | -10.5 | -9.1 | -10.2±0.8 | |||
SN00365195 | -9.9 | -11.6 | -9.2 | -9.7 | -11.6 | -9.3 | -9.5 | -9.2 | -11.6 | -9.5 | -11.6 | -9.2 | -9.8 | -11.6 | -9.2 | -9.5 | -11.6 | -9.3 | -10.2±1.1 | |||
SN00372317 | -9.6 | -11.5 | -9.3 | -9.7 | -11.5 | -9.3 | -9.6 | -9.3 | -11.5 | -9.7 | -11.5 | -9.3 | -9.7 | -11.5 | -9.3 | -9.7 | -11.5 | -9.3 | -10.2±1.0 | |||
SN00008376 | -10.6 | -11.2 | -8.9 | -10.2 | -11.2 | -8.9 | -10.2 | -8.9 | -11.2 | -10.2 | -11.2 | -9.2 | -10.2 | -11.2 | -8.9 | -10.2 | -11.2 | -9.2 | -10.2±0.9 | |||
SN00020795 | -9.5 | -11.0 | -10.2 | -9.5 | -11.0 | -10.2 | -9.4 | -10.2 | -11.0 | -9.0 | -11.0 | -10.2 | -9.4 | -11.0 | -10.2 | -9.0 | -11.0 | -9.8 | -10.1±0.7 | |||
SN00096300 | -10.8 | -10.6 | -9.0 | -10.7 | -10.6 | -9.0 | -10.8 | -9.1 | -10.6 | -10.8 | -10.6 | -9.2 | -10.8 | -10.6 | -8.8 | -10.8 | -10.6 | -9.1 | -10.1±0.8 | |||
SN00015408 | -11.4 | -10.8 | -8.6 | -11.4 | -10.8 | -7.9 | -11.4 | -7.7 | -10.8 | -11.4 | -10.8 | -7.9 | -11.4 | -10.6 | -9.4 | -11.4 | -10.8 | -7.9 | -10.1±1.5 | |||
SN00026940 | -11.1 | -10.0 | -9.8 | -11.1 | -10.0 | -9.7 | -10.3 | -9.7 | -10.0 | -10.3 | -10.0 | -9.9 | -10.5 | -10.0 | -9.8 | -10.4 | -10.0 | -9.8 | -10.1±0.4 | |||
SN00115356 | -10.4 | -11.3 | -8.8 | -10.4 | -11.4 | -8.8 | -10.3 | -8.6 | -11.3 | -10.3 | -11.3 | -8.8 | -10.2 | -11.3 | -8.8 | -10.3 | -11.3 | -8.8 | -10.1±1.1 | |||
SN00018407 | -11.7 | -10.2 | -9.4 | -11.7 | -10.2 | -9.4 | -10.4 | -9.2 | -10.2 | -10.4 | -10.2 | -9.4 | -10.4 | -10.2 | -9.4 | -10.4 | -10.2 | -9.4 | -10.1±0.7 | |||
SN00115931 | -10.5 | -11.0 | -9.2 | -10.2 | -10.9 | -9.2 | -10.2 | -9.2 | -11.0 | -10.2 | -11.0 | -9.2 | -10.2 | -10.9 | -9.2 | -10.1 | -11.0 | -9.2 | -10.1±0.7 | |||
SN00091934 | -10.7 | -11.1 | -9.3 | -10.7 | -11.0 | -8.9 | -10.2 | -8.9 | -11.1 | -10.1 | -11.1 | -8.7 | -10.2 | -11.1 | -8.6 | -10.2 | -11.1 | -9.4 | -10.1±0.9 | |||
SN00097588 | -10.5 | -10.9 | -9.0 | -10.5 | -10.9 | -8.9 | -10.6 | -8.9 | -10.9 | -10.5 | -11.0 | -8.9 | -10.5 | -10.9 | -9.0 | -10.6 | -10.9 | -8.9 | -10.1±0.9 | |||
SN00005543 | -10.9 | -11.1 | -8.1 | -10.9 | -11.1 | -8.1 | -10.9 | -9.0 | -11.1 | -10.9 | -11.1 | -8.1 | -10.9 | -11.1 | -8.9 | -10.9 | -11.1 | -8.1 | -10.1±1.3 | |||
SN00013922 | -10.4 | -10.3 | -9.9 | -10.3 | -10.3 | -9.9 | -10.2 | -9.9 | -10.3 | -10.1 | -10.3 | -9.8 | -10.0 | -10.3 | -9.8 | -10.2 | -10.3 | -9.9 | -10.1±0.2 | |||
SN00021247 | -9.6 | -11.3 | -9.4 | -9.6 | -11.3 | -9.5 | -9.6 | -9.5 | -11.3 | -9.6 | -11.3 | -9.4 | -9.6 | -11.3 | -9.5 | -9.6 | -11.3 | -9.5 | -10.1±0.9 | |||
SN00104447 | -11.3 | -10.3 | -8.8 | -11.3 | -10.3 | -8.5 | -11.3 | -8.8 | -10.3 | -11.3 | -10.3 | -8.8 | -11.3 | -10.3 | -8.8 | -11.3 | -10.3 | -8.8 | -10.1±1.1 | |||
SN00010264 | -10.3 | -11.0 | -9.2 | -9.7 | -11.0 | -9.3 | -10.4 | -9.1 | -11.0 | -10.3 | -11.0 | -9.3 | -10.4 | -11.0 | -8.8 | -10.4 | -11.0 | -8.8 | -10.1±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 | |||||
SN00276030 | -9.2 | -9.8 | -9.2 | -9.2 | -8.2 | -9.8 | -9.2±0.5 | |||
SN00008689 | -9.2 | -9.3 | -9.0 | -9.1 | -9.1 | -9.6 | -9.2±0.2 | |||
SN00009726 | -9.3 | -9.1 | -8.8 | -9.0 | -8.9 | -10.2 | -9.2±0.5 | |||
SN00057070 | -8.8 | -9.3 | -9.2 | -9.4 | -8.0 | -10.6 | -9.2±0.8 | |||
SN00075752 | -9.7 | -9.2 | -8.7 | -8.7 | -8.1 | -10.9 | -9.2±0.9 | |||
SN00077009 | -10.1 | -10.2 | -8.5 | -7.8 | -8.2 | -10.5 | -9.2±1.1 | |||
SN00081675 | -10.1 | -10.5 | -8.5 | -8.9 | -7.7 | -9.6 | -9.2±1.0 | |||
SN00088106 | -9.9 | -9.5 | -8.6 | -9.0 | -8.5 | -9.8 | -9.2±0.6 | |||
SN00091819 | -9.3 | -10.6 | -9.4 | -8.7 | -8.3 | -9.0 | -9.2±0.7 | |||
SN00091940 | -8.8 | -9.6 | -8.8 | -8.8 | -8.8 | -10.5 | -9.2±0.6 | |||
SN00115214 | -9.0 | -10.0 | -8.8 | -8.8 | -8.5 | -10.2 | -9.2±0.6 | |||
SN00136834 | -8.9 | -10.7 | -8.3 | -8.4 | -8.2 | -10.8 | -9.2±1.1 | |||
SN00274797 | -9.6 | -10.4 | -9.0 | -9.0 | -8.9 | -8.4 | -9.2±0.6 | |||
SN00014343 | -9.2 | -9.0 | -9.1 | -8.7 | -9.2 | -10.0 | -9.2±0.4 | |||
SN00101131 | -9.7 | -9.5 | -8.8 | -9.1 | -7.9 | -10.2 | -9.2±0.7 | |||
SN00149500 | -9.6 | -9.7 | -8.6 | -8.8 | -8.8 | -9.7 | -9.2±0.5 | |||
SN00014408 | -9.3 | -9.2 | -8.8 | -9.2 | -9.5 | -9.1 | -9.2±0.2 | |||
SN00022382 | -9.5 | -9.7 | -8.8 | -8.6 | -8.4 | -10.1 | -9.2±0.6 | |||
SN00023794 | -9.9 | -8.6 | -9.1 | -9.0 | -8.6 | -9.9 | -9.2±0.5 | |||
SN00056737 | -9.0 | -9.9 | -9.2 | -8.3 | -8.3 | -10.4 | -9.2±0.8 | |||
SN00091941 | -8.9 | -9.6 | -9.0 | -8.9 | -8.1 | -10.6 | -9.2±0.8 | |||
SN00092392 | -9.0 | -10.2 | -8.3 | -8.7 | -8.4 | -10.5 | -9.2±0.9 | |||
SN00095188 | -9.6 | -9.4 | -9.2 | -8.9 | -8.6 | -9.4 | -9.2±0.3 | |||
SN00008556 | -9.7 | -9.2 | -8.9 | -8.9 | -7.9 | -10.5 | -9.2±0.8 | |||
SN00012461 | -9.0 | -9.3 | -9.3 | -9.2 | -8.3 | -10.0 | -9.2±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 | |||||
SN00097215 | -10.1 | -11.0 | -9.9 | -10.5 | -10.1 | -9.3 | -10.5 | -11.0 | -10.2 | -10.3±0.5 | |||
SN00382210 | -10.3 | -11.5 | -8.5 | -10.6 | -10.3 | -8.5 | -10.4 | -11.5 | -11.0 | -10.3±1.1 | |||
SN00022388 | -11.2 | -10.4 | -8.7 | -10.1 | -11.2 | -9.2 | -10.1 | -10.4 | -11.3 | -10.3±0.9 | |||
SN00082592 | -10.3 | -11.6 | -8.8 | -10.5 | -10.3 | -8.8 | -10.3 | -11.6 | -10.4 | -10.3±1.0 | |||
SN00308892 | -10.7 | -10.8 | -9.8 | -9.7 | -10.7 | -9.8 | -9.7 | -10.8 | -10.6 | -10.3±0.5 | |||
SN00009726 | -10.5 | -10.2 | -9.3 | -10.6 | -10.5 | -9.3 | -10.7 | -10.2 | -11.2 | -10.3±0.6 | |||
SN00018927 | -10.6 | -11.0 | -9.3 | -10.2 | -10.3 | -9.3 | -10.5 | -10.9 | -10.4 | -10.3±0.6 | |||
SN00086391 | -10.3 | -11.4 | -8.8 | -10.6 | -10.3 | -8.8 | -10.6 | -11.4 | -10.3 | -10.3±0.9 | |||
SN00115255 | -10.5 | -11.3 | -9.1 | -10.1 | -10.5 | -9.2 | -10.2 | -11.3 | -10.3 | -10.3±0.8 | |||
SN00268506 | -11.9 | -10.2 | -8.1 | -10.1 | -11.9 | -8.0 | -10.1 | -10.2 | -12.0 | -10.3±1.5 | |||
SN00346605 | -10.8 | -10.7 | -8.9 | -10.4 | -10.8 | -8.9 | -10.5 | -10.7 | -10.8 | -10.3±0.8 | |||
SN00053960 | -10.1 | -10.5 | -9.9 | -10.7 | -10.1 | -9.8 | -10.7 | -10.5 | -10.1 | -10.3±0.3 | |||
SN00091968 | -11.1 | -11.5 | -7.7 | -10.6 | -11.1 | -7.3 | -10.5 | -11.4 | -11.2 | -10.3±1.6 | |||
SN00096590 | -11.2 | -11.0 | -8.3 | -10.2 | -11.1 | -8.3 | -10.2 | -11.0 | -11.1 | -10.3±1.2 | |||
SN00393112 | -10.6 | -10.9 | -9.5 | -10.1 | -10.6 | -8.9 | -10.1 | -10.9 | -10.8 | -10.3±0.7 | |||
SN00014343 | -10.8 | -11.1 | -9.0 | -10.3 | -10.8 | -9.0 | -10.3 | -10.3 | -10.8 | -10.3±0.8 | |||
SN00272883 | -10.8 | -11.3 | -8.3 | -10.3 | -10.8 | -8.2 | -10.3 | -11.1 | -11.3 | -10.3±1.2 | |||
SN00057446 | -10.9 | -10.7 | -9.1 | -10.1 | -10.9 | -9.1 | -10.1 | -10.7 | -10.7 | -10.3±0.7 | |||
SN00091909 | -11.2 | -10.9 | -8.3 | -10.1 | -11.2 | -8.3 | -10.2 | -10.9 | -11.2 | -10.3±1.2 | |||
SN00365195 | -10.9 | -10.7 | -9.0 | -10.1 | -10.9 | -9.0 | -10.1 | -10.7 | -10.9 | -10.3±0.8 | |||
SN00004141 | -10.4 | -10.9 | -8.7 | -10.5 | -10.4 | -8.7 | -10.5 | -10.9 | -11.2 | -10.2±0.9 | |||
SN00018407 | -11.5 | -10.4 | -9.0 | -10.0 | -11.5 | -8.5 | -10.0 | -10.3 | -11.0 | -10.2±1.0 | |||
SN00023798 | -10.5 | -10.7 | -9.7 | -10.1 | -10.5 | -9.7 | -10.0 | -10.6 | -10.4 | -10.2±0.4 | |||
SN00113242 | -10.5 | -11.0 | -9.2 | -9.8 | -10.5 | -8.9 | -10.8 | -11.0 | -10.5 | -10.2±0.8 | |||
SN00082672 | -10.1 | -11.8 | -8.7 | -10.6 | -10.2 | -8.8 | -10.6 | -11.8 | -9.6 | -10.2±1.1 |