Table 4.
Summary of interactions between Mpro and the top four compounds:
| Number of H Bonds | Mpro Residues involved in | ||
|---|---|---|---|
| H Bonds | VdW interactions | ||
| Sphaeropsidin A | 3 | Arg-4, Lys-5 (Chain A) Glu-288 (Chain B) |
Phe-291, Phe-3, Ser-284, Glu-288, Leu-282, (Chain A) Lys-5, Trp-207, Phe-291 (Chain B) |
| Gypsogenic acid | 2 | Arg-4 (chain A) Glu-283 (chain B) |
Gly-283, Phe-3, Gly-2, Leu-282 (Chain A) Leu-286, Lys-137 (Chain B) |
| Yardenone | 3 | Arg-4, Gly-283 (Chain A) Arg-4 (chain B) |
Lys-5, Leu-282, Glu-290, Glu-288, Gly-283 (Chain A) Glu-290, Gly-283, Leu-282, Lys-5, Lys-137, Glu-288 (Chain B) |
| A-homo-3a-oxa-5beta-olean-12-en-3-one-28-oic acid | 2 | Arg-4, Glu-288 (chain B) | Leu-282, Gly-283, Arg-4, Phe-3, Phe-291, Lys-5 (Chain A) Phe-291, Phe-3, Lys-5, Glu-288 (Chain B) |