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
SN00091933	-11.0	-9.9	-11.5	-10.9	-9.9	-11.5	-10.8±0.7	R352, S315, R736	Q741, S795, W794, T793, S709, K459, R457, A410, V411, P412, R736, V739, S600, Q350, P464, K466, G462, D344, V353, R352, M342, V413, T343, G349, S740, G742, W745, K456, A407, A406, N416, S318, E458	POLG_DEN1B-1_SN00091933.pdb POLG_DEN1B-2_SN00091933.pdb POLG_DEN1B-3_SN00091933.pdb POLG_DEN1W-1_SN00091933.pdb POLG_DEN1W-2_SN00091933.pdb POLG_DEN1W-3_SN00091933.pdb
SN00074091	-11.2	-9.8	-11.2	-11.2	-9.8	-11.2	-10.7±0.7	R736, G742, S318	T605, Q741, S709, K459, N609, R457, A410, V411, P412, R736, V739, S317, S318, Q350, G465, P464, K466, M454, G462, D344, T346, P347, V353, T343, G349, G742, W794, V413, M319, S315, A407, N416, A743, G409, I796, S795, D538	POLG_DEN1B-1_SN00074091.pdb POLG_DEN1B-2_SN00074091.pdb POLG_DEN1B-3_SN00074091.pdb POLG_DEN1W-1_SN00074091.pdb POLG_DEN1W-2_SN00074091.pdb POLG_DEN1W-3_SN00074091.pdb
SN00091667	-11.0	-9.7	-11.4	-11.0	-9.7	-11.4	-10.7±0.8	T793, R728, S317, S318	Q741, S795, W794, T793, S709, K459, M760, V413, L733, P412, R736, R728, S790, K466, S317, E415, N416, A410, R352, I408, G742, W745, L461, K456, R457, S318, V411, V739, S315, P464	POLG_DEN1B-1_SN00091667.pdb POLG_DEN1B-2_SN00091667.pdb POLG_DEN1B-3_SN00091667.pdb POLG_DEN1W-1_SN00091667.pdb POLG_DEN1W-2_SN00091667.pdb POLG_DEN1W-3_SN00091667.pdb
SN00306679	-10.7	-9.5	-11.7	-10.7	-9.4	-11.7	-10.6±1.0	S795, R728, K466, S317, S318	Q741, S795, W794, T793, S709, K459, M760, V413, Y765, P412, R736, R457, R728, S790, S313, K466, S317, E415, A410, G409, I408, G742, W745, M319, K456, A407, N416, S318, V411	POLG_DEN1B-1_SN00306679.pdb POLG_DEN1B-2_SN00306679.pdb POLG_DEN1B-3_SN00306679.pdb POLG_DEN1W-1_SN00306679.pdb POLG_DEN1W-2_SN00306679.pdb POLG_DEN1W-3_SN00306679.pdb
SN00151425	-10.4	-10.1	-11.7	-9.6	-9.8	-11.7	-10.6±0.9	T793, S709, R728, R736, Q350, G742, W794	S795, W794, T793, T792, L733, E732, P412, R736, C708, R728, S709, Q741, P464, Q350, M454, G462, E415, A410, R352, V413, E458, G742, Y757, K459, S315, K456, T345, N416, V411, G409	POLG_DEN1B-1_SN00151425.pdb POLG_DEN1B-2_SN00151425.pdb POLG_DEN1B-3_SN00151425.pdb POLG_DEN1W-1_SN00151425.pdb POLG_DEN1W-2_SN00151425.pdb POLG_DEN1W-3_SN00151425.pdb
SN00366028	-10.7	-9.3	-11.5	-10.8	-9.3	-11.6	-10.5±1.0	S795, W794, T793, R736, S313, S317, S315, V413, G742	Q741, S795, W794, T793, T792, K459, M760, R457, L733, E732, A410, V411, P412, R736, V739, R728, R791, S790, G465, P464, K466, S317, A316, S315, S313, A743, R352, V413, I408, E458, G742, Y757, K456, T345, G409, W745	POLG_DEN1B-1_SN00366028.pdb POLG_DEN1B-2_SN00366028.pdb POLG_DEN1B-3_SN00366028.pdb POLG_DEN1W-1_SN00366028.pdb POLG_DEN1W-2_SN00366028.pdb POLG_DEN1W-3_SN00366028.pdb
SN00372243	-9.8	-10.0	-11.8	-9.8	-10.0	-11.8	-10.5±1.0	T793, R736, G465, K466, S317, W794	S795, W794, T793, S709, K456, H710, A410, V411, P412, R736, C708, R457, R728, S317, Q741, S318, Q350, G465, P464, K466, M454, E415, N416, V413, W745, T345, V739	POLG_DEN1B-1_SN00372243.pdb POLG_DEN1B-2_SN00372243.pdb POLG_DEN1B-3_SN00372243.pdb POLG_DEN1W-1_SN00372243.pdb POLG_DEN1W-2_SN00372243.pdb POLG_DEN1W-3_SN00372243.pdb
SN00074088	-10.5	-9.6	-11.5	-10.5	-9.5	-11.5	-10.5±0.9	N609, T343, Q350, R736, N416, W794, T793, S313, S317	T605, I796, S795, W794, S600, Q741, D662, R457, A410, V411, P412, R736, K459, S318, Q350, S317, E463, G462, D344, V353, T343, G349, G742, W745, S790, T345, K456, A407, A406, N416, V739, G409, S709, S313, E415, V413	POLG_DEN1B-1_SN00074088.pdb POLG_DEN1B-2_SN00074088.pdb POLG_DEN1B-3_SN00074088.pdb POLG_DEN1W-1_SN00074088.pdb POLG_DEN1W-2_SN00074088.pdb POLG_DEN1W-3_SN00074088.pdb
SN00010280	-10.0	-10.3	-11.2	-10.0	-10.2	-11.2	-10.5±0.6	W794, C708, S709, R728, S790, E458, V411	S795, W794, T793, T792, H710, A410, P412, R736, C708, R457, R728, S709, Q741, W745, R791, S790, K466, S317, E415, V413, G409, E458, K459, G742, L461, K456, N416, V411, T343, I796	POLG_DEN1B-1_SN00010280.pdb POLG_DEN1B-2_SN00010280.pdb POLG_DEN1B-3_SN00010280.pdb POLG_DEN1W-1_SN00010280.pdb POLG_DEN1W-2_SN00010280.pdb POLG_DEN1W-3_SN00010280.pdb
SN00127203	-9.9	-9.6	-11.9	-9.9	-9.7	-11.9	-10.5±1.1	S795, W794, T793, R728, V413, D344, Q741, T343, S318, R736, T345, M319, K456	T605, Q741, S795, W794, T793, K459, V413, A410, V411, P412, R736, R728, D538, M342, Q350, D344, S318, V353, V739, I340, G349, A341, G742, W745, S790, T343, S317, M319, K456, A407, T345, N416, S315, G409, I408	POLG_DEN1B-1_SN00127203.pdb POLG_DEN1B-2_SN00127203.pdb POLG_DEN1B-3_SN00127203.pdb POLG_DEN1W-1_SN00127203.pdb POLG_DEN1W-2_SN00127203.pdb POLG_DEN1W-3_SN00127203.pdb
SN00016053	-9.9	-10.3	-11.2	-9.9	-10.3	-11.2	-10.5±0.6	T793, S709, R728, E415, S317, E458, S318	W794, T793, S709, M760, R457, L733, E732, P412, R736, R728, Q350, S313, P464, K466, S317, E415, N416, A410, V413, E458, Q741, T792, K459, T343, S315, K456, S318, V411, G409, G742	POLG_DEN1B-1_SN00016053.pdb POLG_DEN1B-2_SN00016053.pdb POLG_DEN1B-3_SN00016053.pdb POLG_DEN1W-1_SN00016053.pdb POLG_DEN1W-2_SN00016053.pdb POLG_DEN1W-3_SN00016053.pdb
SN00230471	-10.0	-9.8	-11.6	-10.0	-9.8	-11.6	-10.5±0.9	R736, W794	Q741, S795, W794, T793, K459, M760, L733, E732, V411, P412, R736, R728, K466, S317, A410, V413, R352, G742, T792, T343, L461, K456, T345, N416, W745	POLG_DEN1B-1_SN00230471.pdb POLG_DEN1B-2_SN00230471.pdb POLG_DEN1B-3_SN00230471.pdb POLG_DEN1W-1_SN00230471.pdb POLG_DEN1W-2_SN00230471.pdb POLG_DEN1W-3_SN00230471.pdb
SN00245001	-11.1	-9.6	-10.7	-11.1	-9.6	-10.7	-10.5±0.7	D344, T343, W794, R736	I796, S795, W794, Q741, K456, R457, A410, P412, R736, V739, K459, S318, Q350, G462, D344, V353, T343, G349, I340, E458, W745, R791, S790, N416, V411, G409	POLG_DEN1B-1_SN00245001.pdb POLG_DEN1B-2_SN00245001.pdb POLG_DEN1B-3_SN00245001.pdb POLG_DEN1W-1_SN00245001.pdb POLG_DEN1W-2_SN00245001.pdb POLG_DEN1W-3_SN00245001.pdb
SN00381633	-10.3	-9.3	-11.7	-10.3	-9.3	-11.7	-10.4±1.1
SN00012790	-10.7	-9.9	-10.6	-10.7	-9.9	-10.6	-10.4±0.4
SN00018927	-9.9	-10.5	-11.1	-9.3	-10.5	-11.1	-10.4±0.7
SN00074089	-10.6	-9.5	-11.1	-10.6	-9.5	-11.1	-10.4±0.7
SN00303525	-10.5	-11.0	-9.7	-10.5	-11.0	-9.7	-10.4±0.6
SN00057073	-10.3	-9.7	-11.3	-10.1	-9.7	-11.3	-10.4±0.7
SN00011766	-10.5	-9.8	-10.8	-10.6	-9.8	-10.8	-10.4±0.5
SN00074090	-10.4	-9.2	-11.5	-10.4	-9.3	-11.5	-10.4±1.0
SN00020795	-10.1	-9.7	-11.2	-10.3	-9.7	-11.2	-10.4±0.7
SN00016045	-11.4	-9.2	-11.1	-10.0	-9.2	-11.1	-10.3±1.0
SN00026942	-10.9	-9.5	-10.7	-10.8	-9.4	-10.7	-10.3±0.7
SN00238504	-10.6	-10.1	-10.3	-10.6	-10.1	-10.3	-10.3±0.2

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
SN00151425	-11.6	-11.7	-10.0	-11.6	-11.7	-10.0	-11.6	-10.0	-11.7	-11.6	-11.7	-10.0	-11.6	-11.7	-10.0	-11.6	-11.7	-10.0	-11.1±0.8	D663, R457, G742, S318, S315, T413, G465, K466, R736, W794, T793, I411	I796, S795, W794, T793, T413, D663, G455, K456, S660, Y606, P412, R736, R457, Q741, G742, W745, S790, Q312, T343, S315, G314, N416, S318, I411, G409, K459, G465, P464, K466, S317, G462, D344, V353, M342, G349, M454, D414, A410, W477, T792, E415, I739	POLG_DEN2J-1_SN00151425.pdb POLG_DEN2J-2_SN00151425.pdb POLG_DEN2J-3_SN00151425.pdb POLG_DEN2N-1_SN00151425.pdb POLG_DEN2N-2_SN00151425.pdb POLG_DEN2N-3_SN00151425.pdb POLG_DEN2P-1_SN00151425.pdb POLG_DEN2P-2_SN00151425.pdb POLG_DEN2P-3_SN00151425.pdb POLG_DEN26-1_SN00151425.pdb POLG_DEN26-2_SN00151425.pdb POLG_DEN26-3_SN00151425.pdb POLG_DEN27-1_SN00151425.pdb POLG_DEN27-2_SN00151425.pdb POLG_DEN27-3_SN00151425.pdb POLG_DEN28-1_SN00151425.pdb POLG_DEN28-2_SN00151425.pdb POLG_DEN28-3_SN00151425.pdb
SN00010280	-11.5	-11.5	-10.1	-11.5	-11.5	-9.9	-11.4	-10.1	-11.5	-11.4	-11.5	-9.9	-11.4	-11.5	-9.8	-11.3	-11.5	-9.7	-10.9±0.8	, G742, S315, Q741, R736, T413	Q741, T413, K456, R457, E415, I411, P412, R736, I739, S740, G742, W794, W745, L461, N416, A743, G409, E458, S315, R791, S790, A410, L408, S318	POLG_DEN2J-1_SN00010280.pdb POLG_DEN2J-2_SN00010280.pdb POLG_DEN2J-3_SN00010280.pdb POLG_DEN2N-1_SN00010280.pdb POLG_DEN2N-2_SN00010280.pdb POLG_DEN2N-3_SN00010280.pdb POLG_DEN2P-1_SN00010280.pdb POLG_DEN2P-2_SN00010280.pdb POLG_DEN2P-3_SN00010280.pdb POLG_DEN26-1_SN00010280.pdb POLG_DEN26-2_SN00010280.pdb POLG_DEN26-3_SN00010280.pdb POLG_DEN27-1_SN00010280.pdb POLG_DEN27-2_SN00010280.pdb POLG_DEN27-3_SN00010280.pdb POLG_DEN28-1_SN00010280.pdb POLG_DEN28-2_SN00010280.pdb POLG_DEN28-3_SN00010280.pdb
SN00023794	-11.5	-11.4	-9.9	-11.5	-11.4	-9.9	-11.6	-10.0	-11.4	-11.5	-11.3	-9.9	-11.5	-11.3	-9.8	-11.5	-11.3	-9.9	-10.9±0.7	T793, S315, T313, G314, R352	Q741, S795, W794, T793, S709, E415, T413, H710, L511, I411, R736, I739, R457, R728, S740, G742, W745, K456, A407, A406, N416, S318, E458, S790, T313, Q312, K466, G314, A410, G409, L408, Q350, P464, G462, D344, V353, R352, M342, T343, G349, S317, E463, P412	POLG_DEN2J-1_SN00023794.pdb POLG_DEN2J-2_SN00023794.pdb POLG_DEN2J-3_SN00023794.pdb POLG_DEN2N-1_SN00023794.pdb POLG_DEN2N-2_SN00023794.pdb POLG_DEN2N-3_SN00023794.pdb POLG_DEN2P-1_SN00023794.pdb POLG_DEN2P-2_SN00023794.pdb POLG_DEN2P-3_SN00023794.pdb POLG_DEN26-1_SN00023794.pdb POLG_DEN26-2_SN00023794.pdb POLG_DEN26-3_SN00023794.pdb POLG_DEN27-1_SN00023794.pdb POLG_DEN27-2_SN00023794.pdb POLG_DEN27-3_SN00023794.pdb POLG_DEN28-1_SN00023794.pdb POLG_DEN28-2_SN00023794.pdb POLG_DEN28-3_SN00023794.pdb
SN00372243	-10.9	-12.0	-9.8	-10.9	-12.0	-9.7	-10.9	-9.8	-12.0	-10.9	-12.0	-9.8	-10.9	-12.0	-9.8	-10.9	-12.0	-9.8	-10.9±0.9	T413, S315, S318, S317, R728, R457	H797, I796, S795, W794, C708, S709, Q741, T413, D663, G742, S660, E415, S318, A410, I411, R736, I739, R457, K459, W745, R791, S790, S315, M319, K456, A743, P464, T343, S317, E463, G462, D344, M342, T793, T792, M760, H710, P412, R728, P347	POLG_DEN2J-1_SN00372243.pdb POLG_DEN2J-2_SN00372243.pdb POLG_DEN2J-3_SN00372243.pdb POLG_DEN2N-1_SN00372243.pdb POLG_DEN2N-2_SN00372243.pdb POLG_DEN2N-3_SN00372243.pdb POLG_DEN2P-1_SN00372243.pdb POLG_DEN2P-2_SN00372243.pdb POLG_DEN2P-3_SN00372243.pdb POLG_DEN26-1_SN00372243.pdb POLG_DEN26-2_SN00372243.pdb POLG_DEN26-3_SN00372243.pdb POLG_DEN27-1_SN00372243.pdb POLG_DEN27-2_SN00372243.pdb POLG_DEN27-3_SN00372243.pdb POLG_DEN28-1_SN00372243.pdb POLG_DEN28-2_SN00372243.pdb POLG_DEN28-3_SN00372243.pdb
SN00115885	-11.4	-11.8	-9.3	-11.1	-11.8	-9.4	-11.6	-9.1	-11.8	-11.4	-11.8	-9.3	-11.5	-11.8	-9.3	-11.4	-11.8	-9.3	-10.8±1.1	T793, R457, Q350, R352, R736	Q741, S795, W794, T793, K459, T413, G742, R457, E415, S318, A410, I411, P412, R736, I739, W745, S315, M319, K456, T345, N416, G409, Q350, P464, G462, D344, T346, P347, V353, R352, M342, T343, G349	POLG_DEN2J-1_SN00115885.pdb POLG_DEN2J-2_SN00115885.pdb POLG_DEN2J-3_SN00115885.pdb POLG_DEN2N-1_SN00115885.pdb POLG_DEN2N-2_SN00115885.pdb POLG_DEN2N-3_SN00115885.pdb POLG_DEN2P-1_SN00115885.pdb POLG_DEN2P-2_SN00115885.pdb POLG_DEN2P-3_SN00115885.pdb POLG_DEN26-1_SN00115885.pdb POLG_DEN26-2_SN00115885.pdb POLG_DEN26-3_SN00115885.pdb POLG_DEN27-1_SN00115885.pdb POLG_DEN27-2_SN00115885.pdb POLG_DEN27-3_SN00115885.pdb POLG_DEN28-1_SN00115885.pdb POLG_DEN28-2_SN00115885.pdb POLG_DEN28-3_SN00115885.pdb
SN00018927	-11.2	-11.1	-10.1	-11.1	-11.1	-10.0	-11.2	-10.1	-11.2	-11.1	-11.1	-10.1	-11.2	-11.1	-10.0	-11.1	-11.2	-10.1	-10.8±0.5	I411, R457, T345, A410, S315, R736, S318, Q350, E463, G462, D344, R352, T343	Q741, W794, G601, Y451, T413, M454, G455, K456, R457, E415, I411, P412, R736, G742, R791, S315, T345, N416, S318, A410, I739, T343, G409, Q350, P464, K466, E463, G462, D344, V353, R352, M342, G349	POLG_DEN2J-1_SN00018927.pdb POLG_DEN2J-2_SN00018927.pdb POLG_DEN2J-3_SN00018927.pdb POLG_DEN2N-1_SN00018927.pdb POLG_DEN2N-2_SN00018927.pdb POLG_DEN2N-3_SN00018927.pdb POLG_DEN2P-1_SN00018927.pdb POLG_DEN2P-2_SN00018927.pdb POLG_DEN2P-3_SN00018927.pdb POLG_DEN26-1_SN00018927.pdb POLG_DEN26-2_SN00018927.pdb POLG_DEN26-3_SN00018927.pdb POLG_DEN27-1_SN00018927.pdb POLG_DEN27-2_SN00018927.pdb POLG_DEN27-3_SN00018927.pdb POLG_DEN28-1_SN00018927.pdb POLG_DEN28-2_SN00018927.pdb POLG_DEN28-3_SN00018927.pdb
SN00016053	-11.4	-10.7	-10.2	-11.3	-10.7	-10.2	-11.4	-10.2	-10.7	-11.4	-10.7	-10.2	-11.3	-10.7	-10.2	-11.4	-10.7	-10.2	-10.8±0.5	I411, R457, T345, S315, R736, S318, Q350, E463, G462, D344, T343, R352	Q741, W794, G601, Y451, T413, M454, G455, K456, R457, E415, I411, P412, R736, G742, R791, S790, S315, T345, N416, S318, A410, I739, T343, G409, Q350, P464, K466, E463, G462, D344, V353, R352, M342, G349	POLG_DEN2J-1_SN00016053.pdb POLG_DEN2J-2_SN00016053.pdb POLG_DEN2J-3_SN00016053.pdb POLG_DEN2N-1_SN00016053.pdb POLG_DEN2N-2_SN00016053.pdb POLG_DEN2N-3_SN00016053.pdb POLG_DEN2P-1_SN00016053.pdb POLG_DEN2P-2_SN00016053.pdb POLG_DEN2P-3_SN00016053.pdb POLG_DEN26-1_SN00016053.pdb POLG_DEN26-2_SN00016053.pdb POLG_DEN26-3_SN00016053.pdb POLG_DEN27-1_SN00016053.pdb POLG_DEN27-2_SN00016053.pdb POLG_DEN27-3_SN00016053.pdb POLG_DEN28-1_SN00016053.pdb POLG_DEN28-2_SN00016053.pdb POLG_DEN28-3_SN00016053.pdb
SN00057073	-11.6	-11.7	-9.3	-11.6	-11.7	-9.2	-11.0	-9.2	-11.7	-10.6	-11.7	-9.2	-10.9	-11.7	-9.2	-10.9	-11.7	-9.2	-10.7±1.1	E415, T793, S709, T413, A407, R791	I796, S795, W794, T793, S709, Q741, T413, D662, S660, E415, Y606, A410, I411, R736, I739, C708, R457, R728, G742, W745, R791, S790, L461, K456, N416, S318, T343, P412, R352, D663	POLG_DEN2J-1_SN00057073.pdb POLG_DEN2J-2_SN00057073.pdb POLG_DEN2J-3_SN00057073.pdb POLG_DEN2N-1_SN00057073.pdb POLG_DEN2N-2_SN00057073.pdb POLG_DEN2N-3_SN00057073.pdb POLG_DEN2P-1_SN00057073.pdb POLG_DEN2P-2_SN00057073.pdb POLG_DEN2P-3_SN00057073.pdb POLG_DEN26-1_SN00057073.pdb POLG_DEN26-2_SN00057073.pdb POLG_DEN26-3_SN00057073.pdb POLG_DEN27-1_SN00057073.pdb POLG_DEN27-2_SN00057073.pdb POLG_DEN27-3_SN00057073.pdb POLG_DEN28-1_SN00057073.pdb POLG_DEN28-2_SN00057073.pdb POLG_DEN28-3_SN00057073.pdb
SN00081933	-11.3	-11.5	-9.2	-11.2	-11.5	-9.2	-11.2	-9.2	-11.5	-11.2	-11.5	-9.2	-11.2	-11.5	-9.2	-11.2	-11.5	-9.2	-10.6±1.1	T793, S709, T413, S315, R791	I796, S795, W794, T793, S709, Q741, T413, D662, S660, E415, Y606, A410, I411, R736, C708, R457, R728, G742, W745, R791, S790, L461, K456, N416, S318, T343, P412, R352, I739, D663	POLG_DEN2J-1_SN00081933.pdb POLG_DEN2J-2_SN00081933.pdb POLG_DEN2J-3_SN00081933.pdb POLG_DEN2N-1_SN00081933.pdb POLG_DEN2N-2_SN00081933.pdb POLG_DEN2N-3_SN00081933.pdb POLG_DEN2P-1_SN00081933.pdb POLG_DEN2P-2_SN00081933.pdb POLG_DEN2P-3_SN00081933.pdb POLG_DEN26-1_SN00081933.pdb POLG_DEN26-2_SN00081933.pdb POLG_DEN26-3_SN00081933.pdb POLG_DEN27-1_SN00081933.pdb POLG_DEN27-2_SN00081933.pdb POLG_DEN27-3_SN00081933.pdb POLG_DEN28-1_SN00081933.pdb POLG_DEN28-2_SN00081933.pdb POLG_DEN28-3_SN00081933.pdb
SN00127203	-11.9	-11.9	-9.3	-10.0	-12.0	-9.3	-9.9	-9.3	-12.0	-9.8	-12.0	-9.3	-9.9	-12.0	-9.3	-11.9	-12.0	-9.3	-10.6±1.3	E415, T793, S709, T413, A407, S315, R791, Q741, K466, S318, S317, Q350	I796, S795, W794, T793, S709, Q741, T413, D662, G661, S660, E415, Y606, A410, I411, R736, I739, C708, R457, R728, G742, W745, R791, S790, L461, K456, N416, S318, T343, S315, K466, S317, G462, D344, V353, G349, P412, R352, D663, Q350, P464, G409	POLG_DEN2J-1_SN00127203.pdb POLG_DEN2J-2_SN00127203.pdb POLG_DEN2J-3_SN00127203.pdb POLG_DEN2N-1_SN00127203.pdb POLG_DEN2N-2_SN00127203.pdb POLG_DEN2N-3_SN00127203.pdb POLG_DEN2P-1_SN00127203.pdb POLG_DEN2P-2_SN00127203.pdb POLG_DEN2P-3_SN00127203.pdb POLG_DEN26-1_SN00127203.pdb POLG_DEN26-2_SN00127203.pdb POLG_DEN26-3_SN00127203.pdb POLG_DEN27-1_SN00127203.pdb POLG_DEN27-2_SN00127203.pdb POLG_DEN27-3_SN00127203.pdb POLG_DEN28-1_SN00127203.pdb POLG_DEN28-2_SN00127203.pdb POLG_DEN28-3_SN00127203.pdb
SN00058424	-11.6	-11.6	-9.4	-11.6	-11.6	-9.2	-10.6	-9.3	-11.6	-10.5	-11.5	-9.2	-10.5	-11.6	-9.1	-10.7	-11.6	-9.2	-10.6±1.1	E415, T793, S709, T413, A407, R791, S318, G465, K466, S317, E463, T313, Q350, Y757, S795, W794	I796, S795, W794, T793, S709, Q741, T413, D662, G661, S660, E415, Y606, A410, I411, R736, I739, C708, R457, G742, W745, R791, S790, T343, L461, K456, N416, S318, Q350, G465, P464, K466, M454, T313, S317, K417, R352, D663, A406, H797, T792, Y757, K459, G462	POLG_DEN2J-1_SN00058424.pdb POLG_DEN2J-2_SN00058424.pdb POLG_DEN2J-3_SN00058424.pdb POLG_DEN2N-1_SN00058424.pdb POLG_DEN2N-2_SN00058424.pdb POLG_DEN2N-3_SN00058424.pdb POLG_DEN2P-1_SN00058424.pdb POLG_DEN2P-2_SN00058424.pdb POLG_DEN2P-3_SN00058424.pdb POLG_DEN26-1_SN00058424.pdb POLG_DEN26-2_SN00058424.pdb POLG_DEN26-3_SN00058424.pdb POLG_DEN27-1_SN00058424.pdb POLG_DEN27-2_SN00058424.pdb POLG_DEN27-3_SN00058424.pdb POLG_DEN28-1_SN00058424.pdb POLG_DEN28-2_SN00058424.pdb POLG_DEN28-3_SN00058424.pdb
SN00063622	-11.3	-11.6	-9.3	-11.3	-11.6	-9.3	-10.6	-9.3	-11.6	-10.5	-11.7	-9.3	-10.5	-11.7	-9.4	-10.5	-11.6	-9.3	-10.6±1.0	E415, T793, S709, T413, A407, R791, S318, G465, K466, S317, E463, T313, Q350, R352	I796, S795, W794, T793, S709, Q741, T413, D662, S660, E415, Y606, A410, I411, R736, I739, C708, R457, G742, W745, R791, S790, T343, L461, K456, A406, N416, S318, Q350, G465, P464, K466, M454, T313, S317, K417, R352, D663, G462	POLG_DEN2J-1_SN00063622.pdb POLG_DEN2J-2_SN00063622.pdb POLG_DEN2J-3_SN00063622.pdb POLG_DEN2N-1_SN00063622.pdb POLG_DEN2N-2_SN00063622.pdb POLG_DEN2N-3_SN00063622.pdb POLG_DEN2P-1_SN00063622.pdb POLG_DEN2P-2_SN00063622.pdb POLG_DEN2P-3_SN00063622.pdb POLG_DEN26-1_SN00063622.pdb POLG_DEN26-2_SN00063622.pdb POLG_DEN26-3_SN00063622.pdb POLG_DEN27-1_SN00063622.pdb POLG_DEN27-2_SN00063622.pdb POLG_DEN27-3_SN00063622.pdb POLG_DEN28-1_SN00063622.pdb POLG_DEN28-2_SN00063622.pdb POLG_DEN28-3_SN00063622.pdb
SN00379696	-11.2	-10.6	-9.9	-11.2	-10.6	-9.9	-11.2	-9.9	-10.6	-11.2	-10.6	-9.9	-11.3	-10.6	-9.9	-11.2	-10.6	-9.9	-10.6±0.6	T345, W794, S315, S795, T793, R457	W794, G601, Y451, N452, M454, G455, K456, R457, A410, W477, P412, T413, R481, I411, Q741, G742, S318, W745, R791, S790, S317, M319, S315, T345, N416, A743, S795, T793, R736, R728	POLG_DEN2J-1_SN00379696.pdb POLG_DEN2J-2_SN00379696.pdb POLG_DEN2J-3_SN00379696.pdb POLG_DEN2N-1_SN00379696.pdb POLG_DEN2N-2_SN00379696.pdb POLG_DEN2N-3_SN00379696.pdb POLG_DEN2P-1_SN00379696.pdb POLG_DEN2P-2_SN00379696.pdb POLG_DEN2P-3_SN00379696.pdb POLG_DEN26-1_SN00379696.pdb POLG_DEN26-2_SN00379696.pdb POLG_DEN26-3_SN00379696.pdb POLG_DEN27-1_SN00379696.pdb POLG_DEN27-2_SN00379696.pdb POLG_DEN27-3_SN00379696.pdb POLG_DEN28-1_SN00379696.pdb POLG_DEN28-2_SN00379696.pdb POLG_DEN28-3_SN00379696.pdb
SN00396968	-10.6	-11.5	-9.7	-10.5	-11.5	-9.7	-10.5	-9.7	-11.5	-10.5	-11.5	-9.7	-10.5	-11.5	-9.6	-10.5	-11.5	-9.6	-10.6±0.8	S318, G742, T413, T793, R457, R791, L408, S790, Q741, W794, Y765, S317, A410, R728	R457, Q741, S795, W794, T793, T792, K459, M760, T413, Y765, E415, S318, I411, R736, I739, H710, R728, E458, G742, R791, S790, L461, S315, T345, G409, W745, G465, P464, K466, S317, A410, R352, P412, L408, H797, D663, L511, C708, S709, M454, L733, T313	POLG_DEN2J-1_SN00396968.pdb POLG_DEN2J-2_SN00396968.pdb POLG_DEN2J-3_SN00396968.pdb POLG_DEN2N-1_SN00396968.pdb POLG_DEN2N-2_SN00396968.pdb POLG_DEN2N-3_SN00396968.pdb POLG_DEN2P-1_SN00396968.pdb POLG_DEN2P-2_SN00396968.pdb POLG_DEN2P-3_SN00396968.pdb POLG_DEN26-1_SN00396968.pdb POLG_DEN26-2_SN00396968.pdb POLG_DEN26-3_SN00396968.pdb POLG_DEN27-1_SN00396968.pdb POLG_DEN27-2_SN00396968.pdb POLG_DEN27-3_SN00396968.pdb POLG_DEN28-1_SN00396968.pdb POLG_DEN28-2_SN00396968.pdb POLG_DEN28-3_SN00396968.pdb
SN00014343	-11.0	-11.0	-9.4	-11.1	-11.0	-9.4	-11.4	-9.3	-11.0	-11.4	-11.0	-9.4	-11.4	-11.0	-9.4	-11.4	-11.0	-9.4	-10.6±0.9	Y451, M454, S600, W794, T793, R728, R457, R736	G601, S600, Y451, N452, M453, M454, K456, R457, D414, W477, P412, T413, I411, Q741, W794, T345, S318, A410, R736, I739, G409, S795, T793, S709, D344, E732, M340, R728, H797, H710, C708, R791	POLG_DEN2J-1_SN00014343.pdb POLG_DEN2J-2_SN00014343.pdb POLG_DEN2J-3_SN00014343.pdb POLG_DEN2N-1_SN00014343.pdb POLG_DEN2N-2_SN00014343.pdb POLG_DEN2N-3_SN00014343.pdb POLG_DEN2P-1_SN00014343.pdb POLG_DEN2P-2_SN00014343.pdb POLG_DEN2P-3_SN00014343.pdb POLG_DEN26-1_SN00014343.pdb POLG_DEN26-2_SN00014343.pdb POLG_DEN26-3_SN00014343.pdb POLG_DEN27-1_SN00014343.pdb POLG_DEN27-2_SN00014343.pdb POLG_DEN27-3_SN00014343.pdb POLG_DEN28-1_SN00014343.pdb POLG_DEN28-2_SN00014343.pdb POLG_DEN28-3_SN00014343.pdb
SN00057669	-11.3	-11.6	-9.3	-11.3	-11.6	-9.3	-10.5	-9.3	-11.6	-10.5	-11.6	-9.3	-10.5	-11.6	-9.3	-10.3	-11.6	-9.3	-10.5±1.0	T793, N416, R736, T343, Q350	Q741, S795, W794, T793, S709, K459, T413, G742, R457, E415, S318, R736, I739, R728, W745, S790, T345, K456, A407, A406, N416, I411, T343, Q350, E463, G462, D344, V353, G349	POLG_DEN2J-1_SN00057669.pdb POLG_DEN2J-2_SN00057669.pdb POLG_DEN2J-3_SN00057669.pdb POLG_DEN2N-1_SN00057669.pdb POLG_DEN2N-2_SN00057669.pdb POLG_DEN2N-3_SN00057669.pdb POLG_DEN2P-1_SN00057669.pdb POLG_DEN2P-2_SN00057669.pdb POLG_DEN2P-3_SN00057669.pdb POLG_DEN26-1_SN00057669.pdb POLG_DEN26-2_SN00057669.pdb POLG_DEN26-3_SN00057669.pdb POLG_DEN27-1_SN00057669.pdb POLG_DEN27-2_SN00057669.pdb POLG_DEN27-3_SN00057669.pdb POLG_DEN28-1_SN00057669.pdb POLG_DEN28-2_SN00057669.pdb POLG_DEN28-3_SN00057669.pdb
SN00282274	-10.5	-11.6	-9.8	-10.4	-11.6	-9.5	-10.4	-9.5	-11.6	-10.4	-11.7	-9.7	-10.4	-11.6	-9.5	-10.4	-11.6	-9.5	-10.5±0.9	R457, S709, R728, R736, T345, G742, S318, M319, R791, S790, G465, K466, G314, T313, R352, M454, T793, S600, S795, Y765	H797, I796, S795, T793, T792, T413, M454, G455, K456, R457, I411, P412, R736, C708, S709, Q741, G742, W794, T343, S317, M319, A407, T345, N416, S318, A410, S315, G409, L408, W745, R791, S790, G465, P464, K466, T313, R352, Q312, S600, E415, K459, H710, L511, R728, I453	POLG_DEN2J-1_SN00282274.pdb POLG_DEN2J-2_SN00282274.pdb POLG_DEN2J-3_SN00282274.pdb POLG_DEN2N-1_SN00282274.pdb POLG_DEN2N-2_SN00282274.pdb POLG_DEN2N-3_SN00282274.pdb POLG_DEN2P-1_SN00282274.pdb POLG_DEN2P-2_SN00282274.pdb POLG_DEN2P-3_SN00282274.pdb POLG_DEN26-1_SN00282274.pdb POLG_DEN26-2_SN00282274.pdb POLG_DEN26-3_SN00282274.pdb POLG_DEN27-1_SN00282274.pdb POLG_DEN27-2_SN00282274.pdb POLG_DEN27-3_SN00282274.pdb POLG_DEN28-1_SN00282274.pdb POLG_DEN28-2_SN00282274.pdb POLG_DEN28-3_SN00282274.pdb
SN00381633	-10.5	-11.9	-9.1	-10.6	-11.9	-9.2	-10.7	-9.0	-11.9	-10.5	-11.9	-9.0	-10.6	-11.9	-9.2	-10.6	-11.9	-9.0	-10.5±1.2	S600, W794, S318, T313, G465, K466	G601, S600, M454, K456, P412, T413, D538, Q741, W794, R791, S790, L461, R457, S318, I411, T343, G742, T313, K466, S317, A743, A410, L408, G465, P464, R352, G409, T793, G455, R736, R728	POLG_DEN2J-1_SN00381633.pdb POLG_DEN2J-2_SN00381633.pdb POLG_DEN2J-3_SN00381633.pdb POLG_DEN2N-1_SN00381633.pdb POLG_DEN2N-2_SN00381633.pdb POLG_DEN2N-3_SN00381633.pdb POLG_DEN2P-1_SN00381633.pdb POLG_DEN2P-2_SN00381633.pdb POLG_DEN2P-3_SN00381633.pdb POLG_DEN26-1_SN00381633.pdb POLG_DEN26-2_SN00381633.pdb POLG_DEN26-3_SN00381633.pdb POLG_DEN27-1_SN00381633.pdb POLG_DEN27-2_SN00381633.pdb POLG_DEN27-3_SN00381633.pdb POLG_DEN28-1_SN00381633.pdb POLG_DEN28-2_SN00381633.pdb POLG_DEN28-3_SN00381633.pdb
SN00004095	-10.5	-11.3	-9.8	-10.5	-11.3	-9.9	-10.3	-9.9	-11.3	-10.3	-11.3	-9.8	-10.3	-11.3	-9.8	-10.4	-11.3	-9.9	-10.5±0.6	W794, S318, D344, T343, R736, G465, P464, K466, Q350	T793, T413, G455, K456, R457, I411, R736, R728, Q741, W794, R791, L461, S318, T343, E463, G462, D344, P347, V353, M342, Q350, I739, G349, M340, M454, G465, P464, K466, T313, K417	POLG_DEN2J-1_SN00004095.pdb POLG_DEN2J-2_SN00004095.pdb POLG_DEN2J-3_SN00004095.pdb POLG_DEN2N-1_SN00004095.pdb POLG_DEN2N-2_SN00004095.pdb POLG_DEN2N-3_SN00004095.pdb POLG_DEN2P-1_SN00004095.pdb POLG_DEN2P-2_SN00004095.pdb POLG_DEN2P-3_SN00004095.pdb POLG_DEN26-1_SN00004095.pdb POLG_DEN26-2_SN00004095.pdb POLG_DEN26-3_SN00004095.pdb POLG_DEN27-1_SN00004095.pdb POLG_DEN27-2_SN00004095.pdb POLG_DEN27-3_SN00004095.pdb POLG_DEN28-1_SN00004095.pdb POLG_DEN28-2_SN00004095.pdb POLG_DEN28-3_SN00004095.pdb
SN00245001	-10.4	-11.1	-10.2	-10.5	-11.1	-10.2	-10.1	-10.2	-11.1	-9.9	-11.1	-10.2	-10.2	-11.1	-10.2	-10.2	-11.1	-10.2	-10.5±0.4	R736, W794, D344, T343	Q741, S795, W794, T413, K456, R457, E415, A410, I411, R736, E458, G742, W745, R791, S790, N416, S318, G409, K459, Q350, G462, D344, V353, I739, T343, G349, M340, P464	POLG_DEN2J-1_SN00245001.pdb POLG_DEN2J-2_SN00245001.pdb POLG_DEN2J-3_SN00245001.pdb POLG_DEN2N-1_SN00245001.pdb POLG_DEN2N-2_SN00245001.pdb POLG_DEN2N-3_SN00245001.pdb POLG_DEN2P-1_SN00245001.pdb POLG_DEN2P-2_SN00245001.pdb POLG_DEN2P-3_SN00245001.pdb POLG_DEN26-1_SN00245001.pdb POLG_DEN26-2_SN00245001.pdb POLG_DEN26-3_SN00245001.pdb POLG_DEN27-1_SN00245001.pdb POLG_DEN27-2_SN00245001.pdb POLG_DEN27-3_SN00245001.pdb POLG_DEN28-1_SN00245001.pdb POLG_DEN28-2_SN00245001.pdb POLG_DEN28-3_SN00245001.pdb
SN00058828	-11.3	-11.6	-9.3	-11.3	-11.6	-9.3	-10.2	-9.4	-11.6	-10.0	-11.6	-9.4	-10.3	-11.6	-9.4	-10.2	-11.6	-9.3	-10.5±1.0	R728, T413, S317	Q741, W794, T793, T792, T413, R457, E415, P412, R736, I739, R728, S740, G742, A743, S315, M319, K456, N416, S318, A410, I411, G409, W745, T313, K466, S317	POLG_DEN2J-1_SN00058828.pdb POLG_DEN2J-2_SN00058828.pdb POLG_DEN2J-3_SN00058828.pdb POLG_DEN2N-1_SN00058828.pdb POLG_DEN2N-2_SN00058828.pdb POLG_DEN2N-3_SN00058828.pdb POLG_DEN2P-1_SN00058828.pdb POLG_DEN2P-2_SN00058828.pdb POLG_DEN2P-3_SN00058828.pdb POLG_DEN26-1_SN00058828.pdb POLG_DEN26-2_SN00058828.pdb POLG_DEN26-3_SN00058828.pdb POLG_DEN27-1_SN00058828.pdb POLG_DEN27-2_SN00058828.pdb POLG_DEN27-3_SN00058828.pdb POLG_DEN28-1_SN00058828.pdb POLG_DEN28-2_SN00058828.pdb POLG_DEN28-3_SN00058828.pdb
SN00397486	-11.1	-11.2	-9.2	-11.1	-11.2	-9.2	-11.1	-9.2	-11.2	-11.1	-11.2	-9.2	-11.1	-11.2	-9.2	-11.0	-11.2	-9.2	-10.5±0.9	S318, T413, T345, W794, S315, R791, Q741, T343, R736, R728, G465, K466, S317, S790	Q741, S795, W794, T793, T792, K459, T413, R457, E415, L733, E732, I411, R736, I739, T343, S318, R728, E458, G742, W745, R791, S790, L461, K456, T345, N416, A410, G409, S315, E463, G462, D344, M340, A341, M342, G349, S317, G465, P464, Q350, K466, M454, R352, L408, P412	POLG_DEN2J-1_SN00397486.pdb POLG_DEN2J-2_SN00397486.pdb POLG_DEN2J-3_SN00397486.pdb POLG_DEN2N-1_SN00397486.pdb POLG_DEN2N-2_SN00397486.pdb POLG_DEN2N-3_SN00397486.pdb POLG_DEN2P-1_SN00397486.pdb POLG_DEN2P-2_SN00397486.pdb POLG_DEN2P-3_SN00397486.pdb POLG_DEN26-1_SN00397486.pdb POLG_DEN26-2_SN00397486.pdb POLG_DEN26-3_SN00397486.pdb POLG_DEN27-1_SN00397486.pdb POLG_DEN27-2_SN00397486.pdb POLG_DEN27-3_SN00397486.pdb POLG_DEN28-1_SN00397486.pdb POLG_DEN28-2_SN00397486.pdb POLG_DEN28-3_SN00397486.pdb
SN00282224	-10.6	-11.5	-9.4	-10.6	-11.5	-9.4	-10.5	-9.4	-11.5	-10.5	-11.5	-9.4	-10.5	-11.5	-9.4	-10.5	-11.5	-9.4	-10.5±0.9	W794, R736, D344, T343	Q741, S795, W794, T413, R457, E415, A410, I411, R736, E458, G742, W745, R791, S790, N416, S318, G409, K459, T343, G462, D344, V353, Q350, I739, M340, G349	POLG_DEN2J-1_SN00282224.pdb POLG_DEN2J-2_SN00282224.pdb POLG_DEN2J-3_SN00282224.pdb POLG_DEN2N-1_SN00282224.pdb POLG_DEN2N-2_SN00282224.pdb POLG_DEN2N-3_SN00282224.pdb POLG_DEN2P-1_SN00282224.pdb POLG_DEN2P-2_SN00282224.pdb POLG_DEN2P-3_SN00282224.pdb POLG_DEN26-1_SN00282224.pdb POLG_DEN26-2_SN00282224.pdb POLG_DEN26-3_SN00282224.pdb POLG_DEN27-1_SN00282224.pdb POLG_DEN27-2_SN00282224.pdb POLG_DEN27-3_SN00282224.pdb POLG_DEN28-1_SN00282224.pdb POLG_DEN28-2_SN00282224.pdb POLG_DEN28-3_SN00282224.pdb
SN00009726	-10.8	-11.1	-9.3	-10.9	-11.2	-9.3	-10.9	-9.3	-11.2	-10.9	-11.2	-9.3	-10.9	-11.2	-9.3	-10.9	-11.2	-9.3	-10.5±0.9	T413, E458, M319, Q741, S317	I796, S795, W794, Q741, T413, R457, E415, I411, R736, I739, E458, G742, M319, S315, S318, A410, R791, S790, T313, K466, S317, K417, L408	POLG_DEN2J-1_SN00009726.pdb POLG_DEN2J-2_SN00009726.pdb POLG_DEN2J-3_SN00009726.pdb POLG_DEN2N-1_SN00009726.pdb POLG_DEN2N-2_SN00009726.pdb POLG_DEN2N-3_SN00009726.pdb POLG_DEN2P-1_SN00009726.pdb POLG_DEN2P-2_SN00009726.pdb POLG_DEN2P-3_SN00009726.pdb POLG_DEN26-1_SN00009726.pdb POLG_DEN26-2_SN00009726.pdb POLG_DEN26-3_SN00009726.pdb POLG_DEN27-1_SN00009726.pdb POLG_DEN27-2_SN00009726.pdb POLG_DEN27-3_SN00009726.pdb POLG_DEN28-1_SN00009726.pdb POLG_DEN28-2_SN00009726.pdb POLG_DEN28-3_SN00009726.pdb
SN00115426	-10.6	-10.9	-9.9	-10.6	-10.9	-9.7	-10.6	-9.8	-10.9	-10.6	-10.9	-9.8	-10.6	-10.9	-9.8	-10.6	-10.9	-9.8	-10.4±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
SN00151425	-10.5	-10.1	-9.7	-9.7	-9.6	-10.5	-10.0±0.4
SN00245001	-9.2	-10.5	-9.8	-9.7	-8.6	-11.1	-9.8±0.8
SN00016053	-9.8	-9.2	-9.2	-9.2	-9.9	-11.4	-9.8±0.8
SN00026942	-10.0	-10.4	-9.4	-9.2	-8.6	-10.8	-9.7±0.7
SN00127203	-10.0	-8.8	-10.9	-8.8	-8.8	-11.0	-9.7±1.0
SN00057073	-10.2	-9.4	-9.8	-9.6	-9.3	-9.9	-9.7±0.3
SN00091935	-9.7	-10.1	-9.6	-9.2	-9.3	-10.3	-9.7±0.4
SN00016054	-9.8	-10.9	-8.9	-8.8	-9.5	-10.2	-9.7±0.7
SN00299734	-9.4	-11.0	-9.9	-9.9	-8.1	-9.8	-9.7±0.9
SN00366028	-9.7	-10.3	-9.3	-9.5	-8.9	-10.4	-9.7±0.5
SN00058082	-9.3	-9.8	-9.9	-9.7	-8.6	-10.6	-9.7±0.6
SN00428028	-9.7	-10.7	-9.3	-9.3	-8.8	-10.1	-9.7±0.6
SN00317979	-10.1	-9.4	-9.4	-9.9	-8.6	-10.4	-9.6±0.6
SN00075782	-9.8	-9.8	-9.6	-9.4	-8.8	-10.3	-9.6±0.5
SN00091933	-8.8	-10.1	-9.9	-9.6	-9.0	-10.2	-9.6±0.5
SN00063622	-9.6	-9.3	-9.6	-9.5	-9.1	-10.4	-9.6±0.4
SN00010280	-9.5	-10.0	-9.1	-9.4	-10.1	-9.2	-9.6±0.4
SN00016042	-10.2	-8.4	-10.0	-9.0	-9.4	-10.3	-9.6±0.7
SN00243492	-9.8	-9.6	-9.1	-10.0	-8.7	-10.0	-9.5±0.5
SN00381633	-9.6	-9.9	-9.1	-9.3	-9.0	-10.3	-9.5±0.5
SN00393112	-8.9	-10.4	-9.4	-9.4	-8.7	-10.3	-9.5±0.6
SN00249137	-9.8	-9.9	-9.2	-9.1	-8.5	-10.5	-9.5±0.6
SN00057669	-10.0	-9.1	-9.1	-9.6	-9.1	-10.0	-9.5±0.4
SN00057061	-9.9	-9.0	-9.2	-9.5	-8.8	-10.5	-9.5±0.6
SN00294466	-10.1	-9.9	-9.8	-9.8	-8.4	-8.9	-9.5±0.6

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
SN00016053	-11.6	-12.1	-9.5	-11.8	-11.5	-9.6	-11.8	-12.2	-10.8	-11.2±1.0	R737, Q413, S741, Q742, S318, E458, K460, T794	E458, T794, P412, M761, Y766, G455, H711, R457, E414, L734, R737, Q413, R729, S741, W795, S318, A744, M319, P464, S317, Q742, S315, T343, W418, K459, R792, K460, L340, G601, S600, Y451, N452, M453, K456, V353, Q350, L511	POLG_DEN4D-1_SN00016053.pdb POLG_DEN4D-2_SN00016053.pdb POLG_DEN4D-3_SN00016053.pdb POLG_DEN4P-1_SN00016053.pdb POLG_DEN4P-2_SN00016053.pdb POLG_DEN4T-1_SN00016053.pdb POLG_DEN4T-2_SN00016053.pdb POLG_DEN4T-3_SN00016053.pdb
SN00057073	-11.7	-11.7	-9.2	-11.4	-11.7	-9.2	-11.4	-11.7	-12.3	-11.1±1.1	P412, R737, T345, S315, R457, K456, G409	E458, K459, T794, P412, R457, A410, V411, R737, R729, W795, S317, Q742, S315, E415, Q416, L340, G314, S318, M319, K460, D344, V353, T343, I740, K456, W418, I797, R792, A407, A406, H801, I408	POLG_DEN4D-1_SN00057073.pdb POLG_DEN4D-2_SN00057073.pdb POLG_DEN4D-3_SN00057073.pdb POLG_DEN4P-1_SN00057073.pdb POLG_DEN4P-2_SN00057073.pdb POLG_DEN4T-1_SN00057073.pdb POLG_DEN4T-2_SN00057073.pdb POLG_DEN4T-3_SN00057073.pdb
SN00063622	-11.4	-12.3	-9.2	-11.2	-11.4	-9.2	-11.2	-12.3	-12.1	-11.1±1.2	R737, R457, T345, T343, Q742, S318, R792	S796, W795, T794, P412, M454, G455, K456, S710, E414, R737, Q413, R457, R729, S317, S318, A744, T345, P464, L461, Q742, S315, G462, E415, Q416, K460, T343, W418, E458, K459, T793, R792, M319, A407, I740, S741, G409, I408	POLG_DEN4D-1_SN00063622.pdb POLG_DEN4D-2_SN00063622.pdb POLG_DEN4D-3_SN00063622.pdb POLG_DEN4P-1_SN00063622.pdb POLG_DEN4P-2_SN00063622.pdb POLG_DEN4T-1_SN00063622.pdb POLG_DEN4T-2_SN00063622.pdb POLG_DEN4T-3_SN00063622.pdb
SN00058424	-11.5	-11.6	-9.2	-11.4	-11.5	-9.2	-11.4	-11.8	-12.2	-11.1±1.1	T343, S318, R457, R737	W795, Y451, N452, M454, G455, K456, R457, A410, V411, P412, I740, S318, P464, Q742, E415, L340, R737, T343, W418, E458, K459, R792, K460, S741, S315, S317, G314, T345, Q416	POLG_DEN4D-1_SN00058424.pdb POLG_DEN4D-2_SN00058424.pdb POLG_DEN4D-3_SN00058424.pdb POLG_DEN4P-1_SN00058424.pdb POLG_DEN4P-2_SN00058424.pdb POLG_DEN4T-1_SN00058424.pdb POLG_DEN4T-2_SN00058424.pdb POLG_DEN4T-3_SN00058424.pdb
SN00058828	-11.2	-12.2	-9.3	-11.2	-11.2	-9.3	-11.2	-12.2	-11.9	-11.1±1.1	T794, R729, Q742, S315, R737, S318, D663	S796, W795, T794, M761, Y766, Q742, A799, S710, L511, A410, R737, W803, R457, R729, I740, A744, R792, T345, P464, S315, A407, E415, Q416, T343, W418, E458, S318, K460, D344, V353, P412, Q350, G743, M319, K456, G409, I797, M454, N609, D663, G455, E414, V411, D538	POLG_DEN4D-1_SN00058828.pdb POLG_DEN4D-2_SN00058828.pdb POLG_DEN4D-3_SN00058828.pdb POLG_DEN4P-1_SN00058828.pdb POLG_DEN4P-2_SN00058828.pdb POLG_DEN4T-1_SN00058828.pdb POLG_DEN4T-2_SN00058828.pdb POLG_DEN4T-3_SN00058828.pdb
SN00057669	-11.8	-11.5	-9.1	-11.3	-11.9	-9.2	-11.3	-11.6	-11.9	-11.1±1.1	T794, A410, R737, R729, S741, Q742, T345, S315, E415, K459, L461, N452, K456, S318, S710	S796, W795, T794, P412, M454, M761, Y766, G455, H711, R457, E414, A410, K456, R737, R729, S741, G743, A744, T313, P464, Q742, S315, G314, E415, Q416, Q413, W418, E458, K459, R792, L461, K460, G601, S600, N452, T345, V353, Q350, T793, Y758, E733, L734, S318, S317, M319, A407, T343, V411, S710, L511	POLG_DEN4D-1_SN00057669.pdb POLG_DEN4D-2_SN00057669.pdb POLG_DEN4D-3_SN00057669.pdb POLG_DEN4P-1_SN00057669.pdb POLG_DEN4P-2_SN00057669.pdb POLG_DEN4T-1_SN00057669.pdb POLG_DEN4T-2_SN00057669.pdb POLG_DEN4T-3_SN00057669.pdb
SN00230471	-11.8	-10.7	-9.1	-12.3	-11.8	-9.1	-12.3	-10.7	-11.8	-11.1±1.3	Q413, P412, R737, R457, S315, E458	W795, T794, T793, P412, M454, G455, K456, R457, E414, E415, E733, A410, L734, R737, Q413, R729, I740, A744, T345, P464, S317, Q742, S315, Q416, W418, E458, K459, R792, L340, T343, I797, G601, Q602, A406, H801, S600	POLG_DEN4D-1_SN00230471.pdb POLG_DEN4D-2_SN00230471.pdb POLG_DEN4D-3_SN00230471.pdb POLG_DEN4P-1_SN00230471.pdb POLG_DEN4P-2_SN00230471.pdb POLG_DEN4T-1_SN00230471.pdb POLG_DEN4T-2_SN00230471.pdb POLG_DEN4T-3_SN00230471.pdb
SN00057220	-11.7	-11.7	-9.0	-11.3	-11.7	-9.0	-11.3	-11.7	-11.7	-11.0±1.2	R457, W795, T794, R737, R729, T343, D344, Q350	S796, W795, P412, M454, G455, K456, R457, E414, R737, S710, R729, S741, G743, A744, W746, T345, P464, Q742, A407, E415, S318, W418, I740, K459, D344, V353, T343, E458, G601, R792, N452, M453, I408, G409, S600, T794	POLG_DEN4D-1_SN00057220.pdb POLG_DEN4D-2_SN00057220.pdb POLG_DEN4D-3_SN00057220.pdb POLG_DEN4P-1_SN00057220.pdb POLG_DEN4P-2_SN00057220.pdb POLG_DEN4T-1_SN00057220.pdb POLG_DEN4T-2_SN00057220.pdb POLG_DEN4T-3_SN00057220.pdb
SN00057061	-11.6	-12.0	-9.0	-11.1	-11.7	-9.0	-11.1	-12.0	-11.6	-11.0±1.2	W795, T794, R737, R457, Q742, T343, L340, E458, M454, Q350, S796, D664, D663, S661	S796, W795, T794, P412, M454, G455, K456, S710, E414, R737, R457, R729, I740, S318, P464, L461, Q742, G462, A407, K460, T343, W418, E458, T793, Y758, M761, T345, E733, L734, G601, R792, N452, M453, I408, G409, S600, Y606, D664, D663, G662, S661, A410, V411	POLG_DEN4D-1_SN00057061.pdb POLG_DEN4D-2_SN00057061.pdb POLG_DEN4D-3_SN00057061.pdb POLG_DEN4P-1_SN00057061.pdb POLG_DEN4P-2_SN00057061.pdb POLG_DEN4T-1_SN00057061.pdb POLG_DEN4T-2_SN00057061.pdb POLG_DEN4T-3_SN00057061.pdb
SN00303561	-11.5	-11.2	-9.0	-12.1	-11.5	-9.0	-12.1	-11.2	-11.5	-11.0±1.2	S796, W795, T794, R457, R737, R729, Q742, T343, S318, D344, Q350	S796, W795, M454, K456, R457, E414, P412, S710, R729, I740, S318, G455, P464, L461, Q742, G462, A407, K460, T343, W418, E458, K459, D344, V353, G601, S600, N452, M453, G409, I408, T794, R737	POLG_DEN4D-1_SN00303561.pdb POLG_DEN4D-2_SN00303561.pdb POLG_DEN4D-3_SN00303561.pdb POLG_DEN4P-1_SN00303561.pdb POLG_DEN4P-2_SN00303561.pdb POLG_DEN4T-1_SN00303561.pdb POLG_DEN4T-2_SN00303561.pdb POLG_DEN4T-3_SN00303561.pdb
SN00058587	-11.4	-12.0	-9.1	-11.0	-11.4	-9.1	-11.0	-12.0	-11.4	-10.9±1.1	R457, W795, T794, R737, R729, Q742, T343, S318, D344, Q350	S796, W795, T794, P412, M454, G455, K456, S710, E414, R737, R457, R729, I740, S318, P464, L461, Q742, G462, A407, K460, T343, W418, E458, T793, Y758, M761, D344, T345, E733, L734, G601, R792, N452, M453, I408, G409, S600	POLG_DEN4D-1_SN00058587.pdb POLG_DEN4D-2_SN00058587.pdb POLG_DEN4D-3_SN00058587.pdb POLG_DEN4P-1_SN00058587.pdb POLG_DEN4P-2_SN00058587.pdb POLG_DEN4T-1_SN00058587.pdb POLG_DEN4T-2_SN00058587.pdb POLG_DEN4T-3_SN00058587.pdb
SN00366028	-11.3	-11.4	-9.5	-11.2	-11.3	-9.4	-11.2	-11.4	-11.3	-10.9±0.8	W795, T794, R737, R457, S741, G743, D344, M454, Q350, Q742, T343, L340, S796, D664, D663, S661	S796, W795, T794, P412, M454, K456, S710, E414, R737, R457, R729, S741, G743, A744, R792, W746, P464, Q742, S791, E415, G417, S318, W418, E458, K459, D344, V353, K460, T343, G601, S600, N452, M453, A407, G409, I408, I740, G455, L461, G462, Y606, D664, D663, G662, S661, A410	POLG_DEN4D-1_SN00366028.pdb POLG_DEN4D-2_SN00366028.pdb POLG_DEN4D-3_SN00366028.pdb POLG_DEN4P-1_SN00366028.pdb POLG_DEN4P-2_SN00366028.pdb POLG_DEN4T-1_SN00366028.pdb POLG_DEN4T-2_SN00366028.pdb POLG_DEN4T-3_SN00366028.pdb
SN00127203	-11.0	-11.9	-9.7	-10.6	-11.0	-9.6	-10.6	-11.9	-11.0	-10.8±0.8	R457, W795, T794, R737, R729, T343, D344, Q350, S796	S796, W795, P412, M454, K456, R457, E414, R737, S710, R729, G743, A744, W746, T345, P464, G455, A407, E415, S318, W418, I740, K459, Q742, D344, V353, T343, E458, G601, S600, N452, M453, G409, I408, T794, A410	POLG_DEN4D-1_SN00127203.pdb POLG_DEN4D-2_SN00127203.pdb POLG_DEN4D-3_SN00127203.pdb POLG_DEN4P-1_SN00127203.pdb POLG_DEN4P-2_SN00127203.pdb POLG_DEN4T-1_SN00127203.pdb POLG_DEN4T-2_SN00127203.pdb POLG_DEN4T-3_SN00127203.pdb
SN00303525	-11.1	-9.9	-9.7	-12.1	-11.1	-9.7	-12.1	-9.9	-11.7	-10.8±1.0	S796, W795, T794, R737, R457, S741, T343, D344, M454, Q350, D664, D663, S661	S796, W795, T794, P412, M454, K456, S710, E414, R737, R457, R729, G743, A744, W746, T345, P464, G455, A407, E415, S318, W418, I740, K459, Q742, D344, V353, T343, E458, G601, S600, N452, M453, G409, I408, Y606, D664, D663, G662, S661, A410	POLG_DEN4D-1_SN00303525.pdb POLG_DEN4D-2_SN00303525.pdb POLG_DEN4D-3_SN00303525.pdb POLG_DEN4P-1_SN00303525.pdb POLG_DEN4P-2_SN00303525.pdb POLG_DEN4T-1_SN00303525.pdb POLG_DEN4T-2_SN00303525.pdb POLG_DEN4T-3_SN00303525.pdb
SN00016042	-11.6	-12.2	-8.7	-9.9	-11.6	-8.6	-9.9	-12.2	-11.6	-10.7±1.4	W795, T794, R737, R457, S741, T343, D344, M454, Q350, A744, S796, D664, D663, S661	S796, W795, P412, M454, G455, K456, R457, E414, R737, S710, R729, S741, G743, A744, W746, T345, P464, Q742, A407, E415, S318, W418, I740, K459, D344, V353, T343, E458, G601, R792, N452, M453, I408, G409, S600, Y606, D664, D663, G662, S661, A410, V411	POLG_DEN4D-1_SN00016042.pdb POLG_DEN4D-2_SN00016042.pdb POLG_DEN4D-3_SN00016042.pdb POLG_DEN4P-1_SN00016042.pdb POLG_DEN4P-2_SN00016042.pdb POLG_DEN4T-1_SN00016042.pdb POLG_DEN4T-2_SN00016042.pdb POLG_DEN4T-3_SN00016042.pdb
SN00010280	-10.9	-11.2	-9.6	-11.0	-10.9	-9.6	-10.9	-11.2	-10.9	-10.7±0.6	A410, S318, E458, Q742, R737, Q416, Y758, W795, R792	K459, W795, G455, P412, M454, Q742, K456, R457, E414, E415, A410, V411, R737, I740, S318, A744, P464, S317, S315, Q416, L340, W418, E458, K460, T345, T343, R792, Y758, I797, L461, A407, N405, S600	POLG_DEN4D-1_SN00010280.pdb POLG_DEN4D-2_SN00010280.pdb POLG_DEN4D-3_SN00010280.pdb POLG_DEN4P-1_SN00010280.pdb POLG_DEN4P-2_SN00010280.pdb POLG_DEN4T-1_SN00010280.pdb POLG_DEN4T-2_SN00010280.pdb POLG_DEN4T-3_SN00010280.pdb
SN00111882	-11.6	-11.2	-9.2	-10.1	-11.6	-9.2	-10.0	-11.2	-11.5	-10.6±1.0	Y766, T793, P412, R737, S318, W418, S315, T345, Q742	S796, W795, T794, T793, P412, M761, Y766, Q742, H711, R457, E414, E415, V411, R737, Q413, L511, R729, S318, R792, M319, T345, P464, S317, S315, A407, G417, W418, G409, E458, K459, K460, T343, I740, S741, K456, Q416, I408	POLG_DEN4D-1_SN00111882.pdb POLG_DEN4D-2_SN00111882.pdb POLG_DEN4D-3_SN00111882.pdb POLG_DEN4P-1_SN00111882.pdb POLG_DEN4P-2_SN00111882.pdb POLG_DEN4T-1_SN00111882.pdb POLG_DEN4T-2_SN00111882.pdb POLG_DEN4T-3_SN00111882.pdb
SN00282274	-10.9	-11.9	-9.0	-10.6	-10.9	-9.0	-10.6	-11.9	-10.8	-10.6±1.0	S796, W795, T794, M454, R457, E458, Q742, N452, K456, S710, R729	I740, S796, W795, T794, G455, P412, K459, M454, Q742, K456, R457, E414, A410, V411, R737, S741, P464, S315, T345, T343, W418, E458, S318, R792, L461, K460, A407, G601, S600, Q602, Y451, N452, M453, G409, T793, S710, E415, A744, Q416	POLG_DEN4D-1_SN00282274.pdb POLG_DEN4D-2_SN00282274.pdb POLG_DEN4D-3_SN00282274.pdb POLG_DEN4P-1_SN00282274.pdb POLG_DEN4P-2_SN00282274.pdb POLG_DEN4T-1_SN00282274.pdb POLG_DEN4T-2_SN00282274.pdb POLG_DEN4T-3_SN00282274.pdb
SN00317979	-11.2	-11.5	-9.3	-10.4	-11.1	-8.8	-10.5	-11.5	-11.3	-10.6±1.0	W795, T794, R737, R457, Q742, S318, T343, K456, S796	S796, W795, T794, P412, K456, R457, E414, E415, R737, S710, I740, P464, Y758, Q742, Q416, W418, S741, S318, M319, K459, K460, T343, E458, G601, N452, M454, I408	POLG_DEN4D-1_SN00317979.pdb POLG_DEN4D-2_SN00317979.pdb POLG_DEN4D-3_SN00317979.pdb POLG_DEN4P-1_SN00317979.pdb POLG_DEN4P-2_SN00317979.pdb POLG_DEN4T-1_SN00317979.pdb POLG_DEN4T-2_SN00317979.pdb POLG_DEN4T-3_SN00317979.pdb
SN00018896	-10.8	-11.6	-9.4	-10.2	-11.2	-9.4	-10.2	-11.7	-10.7	-10.6±0.9	Y766, P412, R729, S741, S318, R737, T343, S796, T794	W795, T794, T793, P412, M761, Y766, Q742, K456, R457, E414, R737, Q413, L511, R729, I740, S741, G743, A744, T345, P464, A407, E415, S318, T343, W418, E458, K459, R792, L461, K460, V353, Q350, Q416, G409, S796, M454, G455, A799, W803, D344, H711	POLG_DEN4D-1_SN00018896.pdb POLG_DEN4D-2_SN00018896.pdb POLG_DEN4D-3_SN00018896.pdb POLG_DEN4P-1_SN00018896.pdb POLG_DEN4P-2_SN00018896.pdb POLG_DEN4T-1_SN00018896.pdb POLG_DEN4T-2_SN00018896.pdb POLG_DEN4T-3_SN00018896.pdb
SN00026414	-11.5	-11.6	-8.8	-9.9	-11.5	-8.8	-9.8	-11.6	-11.7	-10.6±1.2	P412, R457, S318, T794, R737, G409, K456	K459, W795, T794, P412, M454, G455, K456, R457, E414, V411, R737, I740, S741, S318, T345, P464, Y758, Q742, E415, L340, T343, M319, K460, E458, G601, R792, A407, I408, W418, G409, S600	POLG_DEN4D-1_SN00026414.pdb POLG_DEN4D-2_SN00026414.pdb POLG_DEN4D-3_SN00026414.pdb POLG_DEN4P-1_SN00026414.pdb POLG_DEN4P-2_SN00026414.pdb POLG_DEN4T-1_SN00026414.pdb POLG_DEN4T-2_SN00026414.pdb POLG_DEN4T-3_SN00026414.pdb
SN00151956	-11.1	-11.1	-10.0	-9.9	-11.2	-10.0	-9.8	-11.2	-10.9	-10.6±0.6	T794, R737, W418, R792, S318, L461, T345	S796, W795, T794, P412, M454, M761, Y766, G455, K456, R457, E414, A410, R737, L511, R729, E750, R792, S791, T790, P464, Q742, A407, A406, G743, G417, W418, T419, E458, K459, S318, M319, S317, L461, S315, K460, N405, T343, T345, Q416, G409, Q413, Y451, S710	POLG_DEN4D-1_SN00151956.pdb POLG_DEN4D-2_SN00151956.pdb POLG_DEN4D-3_SN00151956.pdb POLG_DEN4P-1_SN00151956.pdb POLG_DEN4P-2_SN00151956.pdb POLG_DEN4T-1_SN00151956.pdb POLG_DEN4T-2_SN00151956.pdb POLG_DEN4T-3_SN00151956.pdb
SN00282224	-10.9	-11.9	-8.7	-10.7	-10.9	-8.7	-10.7	-11.9	-10.8	-10.6±1.2	E415, P412, G455, R457, T794	E458, K459, W795, T794, M454, G455, K456, R457, E414, E415, A410, V411, P412, T345, P464, Q742, Q416, T343, W418, S796, T793, Y758, M761, H711, S710, E733, L734, R737, R729, G601, R792, A407, S600	POLG_DEN4D-1_SN00282224.pdb POLG_DEN4D-2_SN00282224.pdb POLG_DEN4D-3_SN00282224.pdb POLG_DEN4P-1_SN00282224.pdb POLG_DEN4P-2_SN00282224.pdb POLG_DEN4T-1_SN00282224.pdb POLG_DEN4T-2_SN00282224.pdb POLG_DEN4T-3_SN00282224.pdb
SN00004146	-10.8	-11.5	-9.0	-10.8	-10.8	-9.0	-10.8	-11.5	-10.9	-10.6±0.9	Y766, K456, R457, T345, T343, S315, Q742, M319, K460, R737, W795	W795, T794, P412, M761, Y766, K456, R457, E414, L734, R737, Q413, R729, I740, T345, P464, S317, S315, A407, E415, L340, T343, W418, S741, S318, R792, M319, K459, L461, Q742, K460, E458, T605, G601, N452, M453, M454, Q416, S600, I797, S796, G455, C709, H798	POLG_DEN4D-1_SN00004146.pdb POLG_DEN4D-2_SN00004146.pdb POLG_DEN4D-3_SN00004146.pdb POLG_DEN4P-1_SN00004146.pdb POLG_DEN4P-2_SN00004146.pdb POLG_DEN4T-1_SN00004146.pdb POLG_DEN4T-2_SN00004146.pdb POLG_DEN4T-3_SN00004146.pdb
SN00151425	-10.9	-11.9	-8.9	-10.4	-10.9	-8.9	-10.4	-11.9	-10.9	-10.6±1.1	E458, R737, R729, P412	E458, K459, Q742, T794, P412, G455, K456, R457, E414, A410, V411, R737, W795, R792, P464, A407, E415, K460, W418, Q339, M342, E733, L340, T343, R729, A406, G409, I408, I797, Q413	POLG_DEN4D-1_SN00151425.pdb POLG_DEN4D-2_SN00151425.pdb POLG_DEN4D-3_SN00151425.pdb POLG_DEN4P-1_SN00151425.pdb POLG_DEN4P-2_SN00151425.pdb POLG_DEN4T-1_SN00151425.pdb POLG_DEN4T-2_SN00151425.pdb POLG_DEN4T-3_SN00151425.pdb

NS5 RdRp versus SuperNatural II library

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