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Table 2 Docking conformation for quercetin with the viral 3Cpro

From: Inhibition of enterovirus 71 replication and viral 3C protease by quercetin

Rank Binding energy (kJ/mol) Residue formed hydrogen bonds Interaction of residue between 3Cpro and quercetin
0 - Gly164 Tyr138、Phe140、Ala144、His161、Ile162、Gly163、Gly164、Gln168、Gly169、Phe170
1 -5.27 Pro5、Ser111 Met0、Arg4、Pro5、Ser111、Met112、Phe113
2 -5.03 Ser111 Arg4、Leu4、Pro5、Thr101、Ser111、Phe113、Pro115
3 -4.8 Val63、Ser177、Ala180、Ser181 Val60、Val63、Asp64、Leu74、Ser177、Ala180、Ser181
4 -4.31 Ser95、Thr96 Pro91、Glu92、Ser95、Thr96、Lys156、Arg176
5 -4.04 Arg39、Asn69、His133、Arg134 Arg39、Asn69、Leu70、Glu71、His133、Arg134
6 -3.86 Ala180 Asp58、Val60、Leu62、Leu74、Thr76、Ser177、Tyr178、Ala180、Ser181
7 -3.79 Thr135 His40、Glu71、Thr135、Gly163、Gly164、Phe170
8 -3.57 Gln22、His24、Phe25 Gln22、Gly23、His24、Phe25、His40、Cys147
9 -3.47 Asp64、Ser177 Val63、Asp64、Glu65、Ser177、Tyr178、Ala180、Ser181
10 -3.4 Lys130 Asp64、Glu65、Lys130、His133、Arg134、Lys175、Tyr178