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 | |||||
| SN00242770 | -9.3 | -9.4 | -11.1 | -9.3 | -9.4 | -11.1 | -9.9±0.9 | |||
| SN00012347 | -10.1 | -9.1 | -10.6 | -10.1 | -9.1 | -10.6 | -9.9±0.7 | |||
| SN00091530 | -10.4 | -9.3 | -10.1 | -10.4 | -9.3 | -10.1 | -9.9±0.5 | |||
| SN00005493 | -9.6 | -9.6 | -10.5 | -9.6 | -9.8 | -10.5 | -9.9±0.4 | |||
| SN00035417 | -9.7 | -9.4 | -10.7 | -9.7 | -9.4 | -10.7 | -9.9±0.6 | |||
| SN00087474 | -9.7 | -9.4 | -10.7 | -9.7 | -9.4 | -10.7 | -9.9±0.6 | |||
| SN00010250 | -9.6 | -9.9 | -10.3 | -9.5 | -9.9 | -10.3 | -9.9±0.3 | |||
| SN00031925 | -9.5 | -9.4 | -10.8 | -9.5 | -9.5 | -10.8 | -9.9±0.7 | |||
| SN00035425 | -9.8 | -9.2 | -10.8 | -9.8 | -9.0 | -10.9 | -9.9±0.8 | |||
| SN00092319 | -9.8 | -9.3 | -10.7 | -9.8 | -9.0 | -10.9 | -9.9±0.8 | |||
| SN00010840 | -9.6 | -9.0 | -11.1 | -9.6 | -9.0 | -11.1 | -9.9±1.0 | |||
| SN00090126 | -9.3 | -9.2 | -11.1 | -9.3 | -9.4 | -11.1 | -9.9±0.9 | |||
| SN00098593 | -9.9 | -9.0 | -10.8 | -9.9 | -9.0 | -10.8 | -9.9±0.8 | |||
| SN00116517 | -10.4 | -9.1 | -10.2 | -10.4 | -9.1 | -10.2 | -9.9±0.6 | |||
| SN00234777 | -9.4 | -9.9 | -10.4 | -9.4 | -9.9 | -10.4 | -9.9±0.4 | |||
| SN00250922 | -9.5 | -8.7 | -11.5 | -9.5 | -8.7 | -11.5 | -9.9±1.3 | |||
| SN00261793 | -9.4 | -8.9 | -11.4 | -9.4 | -8.9 | -11.4 | -9.9±1.2 | |||
| SN00087475 | -10.2 | -9.4 | -10.0 | -10.3 | -9.4 | -10.0 | -9.9±0.4 | |||
| SN00005485 | -9.6 | -9.4 | -10.7 | -9.5 | -9.4 | -10.7 | -9.9±0.6 | |||
| SN00092316 | -9.9 | -8.8 | -10.9 | -9.9 | -8.9 | -10.9 | -9.9±0.9 | |||
| SN00382825 | -8.9 | -9.4 | -11.3 | -9.0 | -9.4 | -11.3 | -9.9±1.1 | |||
| SN00013030 | -10.5 | -9.0 | -10.2 | -10.6 | -8.7 | -10.2 | -9.9±0.8 | |||
| SN00038908 | -10.6 | -9.0 | -10.6 | -9.3 | -9.1 | -10.6 | -9.9±0.8 | |||
| SN00088106 | -9.6 | -9.3 | -10.7 | -9.6 | -9.3 | -10.7 | -9.9±0.7 | |||
| SN00168513 | -10.4 | -8.7 | -10.5 | -10.4 | -8.7 | -10.5 | -9.9±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 | |||||
| SN00016064 | -10.2 | -12.1 | -8.7 | -10.1 | -12.1 | -8.9 | -8.5 | -9.0 | -12.1 | -8.5 | -12.1 | -8.9 | -8.5 | -12.1 | -8.9 | -8.5 | -12.1 | -8.9 | -10.0±1.6 | |||
| SN00013030 | -11.3 | -10.2 | -8.7 | -11.3 | -10.1 | -8.8 | -10.2 | -8.7 | -10.1 | -11.4 | -10.2 | -8.8 | -11.3 | -10.1 | -8.7 | -11.3 | -10.1 | -8.8 | -10.0±1.0 | |||
| SN00030887 | -10.6 | -10.5 | -8.9 | -10.6 | -10.5 | -8.9 | -10.8 | -8.9 | -10.5 | -10.6 | -10.5 | -8.9 | -10.6 | -10.5 | -8.9 | -10.5 | -10.5 | -8.9 | -10.0±0.8 | |||
| SN00094519 | -10.8 | -10.5 | -8.7 | -10.7 | -10.6 | -8.7 | -10.8 | -8.7 | -10.5 | -10.8 | -10.5 | -8.7 | -10.8 | -10.6 | -8.7 | -10.8 | -10.5 | -8.7 | -10.0±1.0 | |||
| SN00321000 | -10.3 | -10.8 | -8.9 | -10.3 | -10.8 | -8.9 | -10.3 | -8.9 | -10.8 | -10.3 | -10.8 | -8.9 | -10.3 | -10.8 | -8.9 | -10.3 | -10.8 | -8.9 | -10.0±0.8 | |||
| SN00098593 | -9.4 | -11.3 | -9.3 | -9.4 | -11.3 | -9.3 | -9.9 | -9.2 | -11.3 | -9.0 | -11.3 | -9.3 | -9.0 | -11.3 | -9.3 | -9.9 | -11.3 | -9.2 | -10.0±1.0 | |||
| SN00003791 | -10.6 | -10.5 | -8.5 | -11.2 | -10.4 | -8.4 | -10.7 | -8.5 | -10.5 | -11.1 | -10.5 | -8.5 | -11.2 | -10.5 | -8.8 | -11.2 | -10.5 | -8.4 | -10.0±1.1 | |||
| SN00031782 | -10.9 | -10.9 | -8.5 | -10.9 | -10.8 | -8.2 | -10.8 | -8.1 | -10.7 | -11.0 | -10.7 | -8.0 | -10.7 | -10.9 | -8.7 | -10.8 | -10.8 | -8.6 | -10.0±1.2 | |||
| SN00100817 | -10.8 | -11.2 | -8.8 | -9.5 | -11.2 | -8.8 | -9.8 | -8.8 | -11.2 | -9.8 | -11.2 | -8.8 | -9.8 | -11.2 | -8.8 | -9.8 | -11.2 | -9.3 | -10.0±1.0 | |||
| SN00303525 | -9.2 | -10.2 | -10.6 | -9.2 | -10.2 | -10.6 | -9.2 | -10.6 | -10.2 | -9.2 | -10.2 | -10.6 | -9.2 | -10.2 | -10.6 | -9.2 | -10.2 | -10.6 | -10.0±0.6 | |||
| SN00005542 | -10.3 | -10.9 | -8.9 | -10.3 | -10.9 | -8.7 | -10.3 | -9.1 | -10.9 | -10.2 | -10.9 | -8.7 | -10.2 | -10.9 | -8.8 | -10.3 | -10.9 | -8.7 | -10.0±0.9 | |||
| SN00010818 | -10.6 | -10.3 | -9.3 | -10.6 | -10.3 | -9.4 | -10.5 | -9.3 | -10.3 | -10.5 | -10.3 | -9.4 | -10.5 | -10.3 | -9.0 | -10.5 | -10.3 | -8.5 | -10.0±0.7 | |||
| SN00091935 | -10.3 | -10.7 | -9.0 | -10.3 | -10.6 | -9.0 | -10.3 | -9.0 | -10.7 | -10.3 | -10.7 | -9.0 | -10.3 | -10.7 | -9.0 | -10.3 | -10.7 | -9.0 | -10.0±0.7 | |||
| SN00115255 | -11.2 | -10.9 | -8.5 | -11.1 | -10.9 | -8.9 | -10.1 | -8.9 | -10.9 | -10.0 | -10.9 | -8.9 | -9.1 | -10.9 | -8.9 | -10.2 | -10.9 | -8.7 | -10.0±1.0 | |||
| SN00015409 | -10.9 | -10.1 | -9.0 | -10.9 | -10.1 | -8.8 | -10.9 | -8.9 | -10.1 | -10.9 | -10.1 | -8.9 | -11.0 | -10.1 | -9.1 | -10.9 | -10.1 | -9.0 | -10.0±0.8 | |||
| SN00026956 | -10.5 | -10.4 | -9.3 | -10.0 | -10.5 | -9.3 | -10.5 | -9.3 | -10.4 | -10.5 | -10.5 | -9.0 | -10.5 | -10.5 | -9.3 | -10.0 | -10.4 | -8.9 | -10.0±0.6 | |||
| SN00010250 | -9.9 | -10.7 | -9.5 | -9.7 | -10.6 | -9.5 | -9.9 | -9.4 | -10.6 | -10.0 | -10.6 | -9.4 | -9.8 | -10.6 | -9.5 | -10.0 | -10.6 | -9.5 | -10.0±0.5 | |||
| SN00268506 | -10.2 | -10.8 | -8.9 | -10.2 | -10.8 | -8.8 | -10.3 | -8.9 | -10.8 | -10.3 | -10.8 | -8.9 | -10.3 | -10.8 | -8.9 | -10.3 | -10.8 | -8.9 | -10.0±0.8 | |||
| SN00023864 | -11.1 | -10.5 | -9.1 | -11.1 | -10.4 | -9.1 | -10.3 | -9.1 | -10.5 | -9.7 | -10.5 | -8.9 | -9.5 | -10.5 | -9.1 | -10.9 | -10.5 | -8.9 | -10.0±0.8 | |||
| SN00089290 | -10.9 | -10.7 | -8.7 | -10.9 | -10.8 | -8.6 | -9.0 | -8.6 | -10.7 | -10.9 | -10.8 | -8.6 | -10.9 | -10.7 | -8.6 | -10.9 | -10.8 | -8.6 | -10.0±1.1 | |||
| SN00073625 | -10.6 | -10.4 | -8.9 | -10.6 | -10.4 | -8.9 | -10.7 | -8.9 | -10.4 | -10.7 | -10.3 | -8.9 | -10.7 | -10.3 | -8.9 | -10.7 | -10.4 | -8.9 | -10.0±0.8 | |||
| SN00094808 | -10.6 | -10.5 | -8.8 | -10.7 | -10.5 | -8.9 | -10.7 | -8.8 | -10.1 | -10.7 | -10.5 | -9.1 | -10.7 | -10.5 | -8.8 | -10.7 | -10.5 | -8.5 | -10.0±0.9 | |||
| SN00076485 | -11.3 | -10.8 | -9.3 | -10.0 | -10.8 | -9.3 | -9.4 | -9.3 | -10.8 | -9.4 | -10.8 | -9.3 | -9.4 | -10.8 | -9.3 | -9.4 | -10.8 | -9.3 | -10.0±0.8 | |||
| SN00154859 | -10.4 | -10.3 | -9.2 | -10.4 | -10.3 | -9.2 | -10.3 | -9.3 | -10.5 | -10.3 | -10.3 | -9.3 | -10.4 | -10.3 | -9.1 | -10.3 | -10.3 | -9.3 | -10.0±0.5 | |||
| SN00008410 | -10.1 | -10.9 | -8.9 | -10.1 | -10.9 | -8.9 | -10.1 | -8.9 | -10.9 | -10.1 | -10.9 | -9.0 | -10.0 | -10.9 | -8.9 | -10.0 | -10.9 | -9.0 | -10.0±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 | |||||
| SN00099090 | -9.8 | -9.8 | -9.1 | -8.6 | -7.2 | -10.1 | -9.1±1.0 | |||
| SN00014386 | -8.9 | -9.0 | -9.1 | -8.5 | -9.2 | -9.9 | -9.1±0.4 | |||
| SN00015409 | -9.0 | -9.1 | -9.4 | -8.9 | -8.5 | -9.7 | -9.1±0.4 | |||
| SN00020795 | -9.4 | -8.7 | -9.7 | -9.7 | -8.2 | -8.9 | -9.1±0.6 | |||
| SN00023781 | -9.2 | -9.1 | -8.7 | -8.5 | -8.8 | -10.3 | -9.1±0.6 | |||
| SN00024512 | -8.7 | -10.1 | -8.4 | -8.2 | -8.6 | -10.6 | -9.1±0.9 | |||
| SN00026946 | -9.3 | -9.0 | -9.0 | -8.4 | -9.3 | -9.6 | -9.1±0.4 | |||
| SN00031768 | -9.5 | -9.0 | -9.1 | -8.7 | -8.5 | -9.8 | -9.1±0.4 | |||
| SN00090867 | -8.9 | -9.7 | -9.0 | -9.0 | -7.9 | -10.1 | -9.1±0.7 | |||
| SN00091552 | -8.7 | -9.8 | -9.0 | -8.9 | -8.0 | -10.2 | -9.1±0.7 | |||
| SN00091971 | -8.9 | -8.9 | -8.8 | -8.8 | -8.8 | -10.4 | -9.1±0.6 | |||
| SN00092038 | -9.1 | -9.6 | -8.8 | -8.9 | -7.7 | -10.5 | -9.1±0.8 | |||
| SN00097215 | -9.2 | -8.8 | -9.4 | -9.4 | -8.0 | -9.8 | -9.1±0.6 | |||
| SN00104666 | -10.0 | -9.5 | -8.9 | -8.7 | -7.6 | -9.9 | -9.1±0.8 | |||
| SN00151623 | -9.5 | -9.6 | -8.8 | -8.7 | -8.0 | -10.0 | -9.1±0.7 | |||
| SN00303525 | -9.2 | -8.8 | -9.8 | -9.8 | -9.0 | -8.0 | -9.1±0.6 | |||
| SN00015270 | -8.9 | -9.4 | -9.0 | -8.6 | -9.3 | -9.3 | -9.1±0.3 | |||
| SN00058230 | -8.9 | -8.9 | -9.1 | -8.6 | -9.1 | -9.9 | -9.1±0.4 | |||
| SN00090151 | -8.9 | -8.7 | -9.1 | -9.1 | -8.5 | -10.2 | -9.1±0.5 | |||
| SN00090805 | -9.1 | -9.8 | -9.6 | -9.1 | -7.0 | -9.9 | -9.1±1.0 | |||
| SN00093834 | -9.8 | -8.7 | -9.2 | -9.2 | -8.5 | -9.1 | -9.1±0.4 | |||
| SN00115885 | -9.1 | -9.2 | -8.5 | -9.0 | -8.9 | -9.8 | -9.1±0.4 | |||
| SN00151619 | -9.5 | -9.4 | -8.5 | -8.8 | -8.1 | -10.2 | -9.1±0.7 | |||
| SN00023988 | -8.7 | -9.2 | -8.5 | -8.2 | -9.0 | -10.9 | -9.1±0.9 | |||
| SN00090301 | -9.2 | -9.6 | -8.7 | -8.6 | -8.5 | -9.9 | -9.1±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 | |||||
| SN00018895 | -9.8 | -11.0 | -9.5 | -9.8 | -10.5 | -9.5 | -9.9 | -11.0 | -10.4 | -10.2±0.6 | |||
| SN00041665 | -10.8 | -10.6 | -8.8 | -10.0 | -10.9 | -8.8 | -10.0 | -10.5 | -11.0 | -10.2±0.8 | |||
| SN00154003 | -9.7 | -11.2 | -9.6 | -10.3 | -9.8 | -9.5 | -10.4 | -11.2 | -9.7 | -10.2±0.7 | |||
| SN00028990 | -10.5 | -11.1 | -8.9 | -10.0 | -10.5 | -8.6 | -10.1 | -11.1 | -10.6 | -10.2±0.9 | |||
| SN00008647 | -11.1 | -10.3 | -9.0 | -9.9 | -11.1 | -8.5 | -9.8 | -10.5 | -11.1 | -10.1±0.9 | |||
| SN00043160 | -10.9 | -10.6 | -8.6 | -10.1 | -10.9 | -8.6 | -10.1 | -10.6 | -10.9 | -10.1±0.9 | |||
| SN00058184 | -10.7 | -10.5 | -8.9 | -10.1 | -10.7 | -8.9 | -10.2 | -10.5 | -10.8 | -10.1±0.7 | |||
| SN00090301 | -10.0 | -11.0 | -9.1 | -10.3 | -10.0 | -9.3 | -10.3 | -11.0 | -10.3 | -10.1±0.7 | |||
| SN00091935 | -10.0 | -11.4 | -8.7 | -10.6 | -10.0 | -8.6 | -10.6 | -11.4 | -10.0 | -10.1±1.0 | |||
| SN00097159 | -10.7 | -10.6 | -8.6 | -10.3 | -10.7 | -8.6 | -10.0 | -10.6 | -11.2 | -10.1±0.9 | |||
| SN00115519 | -10.2 | -11.1 | -9.2 | -10.0 | -10.2 | -9.2 | -10.1 | -11.1 | -10.2 | -10.1±0.7 | |||
| SN00306679 | -10.7 | -10.8 | -8.4 | -10.4 | -10.7 | -8.4 | -10.4 | -10.8 | -10.7 | -10.1±1.0 | |||
| SN00008704 | -10.6 | -11.9 | -8.2 | -9.6 | -10.6 | -8.2 | -9.6 | -11.9 | -10.6 | -10.1±1.4 | |||
| SN00015409 | -10.4 | -11.0 | -8.7 | -9.9 | -10.6 | -9.2 | -9.9 | -10.9 | -10.6 | -10.1±0.8 | |||
| SN00031767 | -10.6 | -10.8 | -8.8 | -10.1 | -10.6 | -9.3 | -9.9 | -10.8 | -10.3 | -10.1±0.7 | |||
| SN00057112 | -10.3 | -11.3 | -9.2 | -10.0 | -9.7 | -9.2 | -9.9 | -11.3 | -10.3 | -10.1±0.8 | |||
| SN00082917 | -10.3 | -11.0 | -9.0 | -10.2 | -10.4 | -8.8 | -10.2 | -11.0 | -10.3 | -10.1±0.8 | |||
| SN00091994 | -11.1 | -10.8 | -8.1 | -10.1 | -11.1 | -8.1 | -10.1 | -10.8 | -11.0 | -10.1±1.2 | |||
| SN00097160 | -10.8 | -10.7 | -8.5 | -10.2 | -10.7 | -8.4 | -10.2 | -10.6 | -11.1 | -10.1±1.0 | |||
| SN00038910 | -10.7 | -10.4 | -9.1 | -10.1 | -10.5 | -9.1 | -10.1 | -10.4 | -10.7 | -10.1±0.6 | |||
| SN00074091 | -10.8 | -9.3 | -8.9 | -11.1 | -10.8 | -8.4 | -11.1 | -9.3 | -11.4 | -10.1±1.1 | |||
| SN00013030 | -11.0 | -10.6 | -8.9 | -9.6 | -11.1 | -8.9 | -9.2 | -10.7 | -11.1 | -10.1±1.0 | |||
| SN00063595 | -10.6 | -10.7 | -9.0 | -10.1 | -10.5 | -9.0 | -9.8 | -10.6 | -10.8 | -10.1±0.7 | |||
| SN00084563 | -10.6 | -10.7 | -8.1 | -10.8 | -10.6 | -8.1 | -10.8 | -10.8 | -10.6 | -10.1±1.1 | |||
| SN00097264 | -10.5 | -11.1 | -8.2 | -10.0 | -10.5 | -8.3 | -9.9 | -11.3 | -11.3 | -10.1±1.2 | |||
