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 |