Docking files Search

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
Ligand name	Model-1	Model-2	Model-3	Model-1	Model-2	Model-3	Mean±S.D. (Kcal/mol)	H-bonds interacting residues	VdW interacting residues	Ligand docked to receptor structure
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
Ligand name	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	Mean±S.D. (Kcal/mol)	H-bonds interacting residues	VdW interacting residues	Ligand docked to receptor structure
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
Ligand name	Model-1	Model-2	Model-3	Model-1	Model-2	Model-3	Mean±S.D. (Kcal/mol)	H-bonds interacting residues	VdW interacting residues	Ligand docked to receptor structure
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
Ligand name	Model-1	Model-2	Model-3	Model-1	Model-2	Model-3	Model-1	Model-2	Model-3	Mean±S.D. (Kcal/mol)	H-bonds interacting residues	VdW interacting residues	Ligand docked to receptor structure
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

NS5 RdRp versus SuperNatural II library

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Free Energy Variation ΔG
H-bonds interacting residues
VdW interacting residues