PMC full text:
Published online 2024 Feb 9. doi: 10.1016/j.heliyon.2024.e25837
Table 3
Non-bond interactions between MERS-CoV 3CLpro and the top inhibitor (Nafamostat).
| Inhibitors | PubChem CID | Binding Affinity (kcal/mol) | Residues in contact | Interaction type | Distance in Å |
|---|---|---|---|---|---|
| Nafamostat | 4413 | −8.1 | GLU294 | Electrostatic Bond | 4.73878 |
| PRO135 | Conventional Hydrogen Bond | 2.19994 | |||
| GLY112 | Conventional Hydrogen Bond | 2.72113 | |||
| ASN206 | Conventional Hydrogen Bond | 2.5218 | |||
| VAL246 | Conventional Hydrogen Bond | 2.23728 | |||
| VAL205 | Pi-Sigma Bond | 2.38199 | |||
| PRO111 | Pi-Alkyl Bond | 4.90979 | |||
| LYS201 | Unfavorable Bond | 3.82713 |