Table 8.
Estimated binding interactions of ZINC_108126011 inside the binding site of SARS-CoV2 protease (Chain A; PDB 5R81).
 | ||||||
|---|---|---|---|---|---|---|
| No. | Residue | Interaction type | Distancea (nm) | Hydrogen bond donor angle (°) | Ligand atom/group | Protein atom |
| 1 | Met165 | Hydrophobic | 3.60 | – | C6 | CB (Side chain) |
| 2 | Pro168 | Hydrophobic | 3.63 | – | C17 | CB (Side chain) |
| 3 | Pro168 | Hydrophobic | 3.45 | – | C16 | CD2 (Side chain) |
| 4 | Gln189 | Hydrophobic | 3.75 | – | C26 | CB (Side chain) |
| 5 | Glu166 | Hydrogen bond | 1.68 | 154.57 | N22 | OE1H (Side chain) |
| 6 | Glu166 | Hydrogen bond | 1.91 | 162.59 | N13H | O (Backbone) |
| 7 | Leu167 | Hydrogen bond | 3.60 | 106.70 | N22H | O (Backbone) |
aFor hydrophobic interactions distance is reported between interacting carbon atoms; For H-bonds distance is reported between hydrogen and acceptor atom; For salt bridges distance is reported between charge centers.
bFor Hydrogen bonds donor angle is reported as the angle between donor, acceptor and hydrogen atoms.