Table 6.
Estimated binding interactions of Zinc_170619726 inside the binding site of SARS-CoV2 protease (Chain A; PDB 5R80).
 | ||||||
|---|---|---|---|---|---|---|
| No. | Residue | Interaction type | Distancea (nm) | Hydrogen bond donor angle (°) | Ligand atom/group | Protein atom |
| 1 | Met165 | Hydrophobic | 3.47 | – | C19 | CB (Side chain) |
| 2 | Glu166 | Hydrophobic | 3.59 | – | C7 | CB (Side chain) |
| 3 | Leu167 | Hydrophobic | 3.66 | – | C13 | CD2 (Side chain) |
| 4 | Pro168 | Hydrophobic | 3.97 | – | C13 | CG (Side chain) |
| 5 | Glu166 | Hydrogen bond | 2.88 | 105.98 | O4 | NH (Backbone) |
| 6 | Arg188 | Hydrogen bond | 1.74 | 122.07 | O16H | O (Backbone) |
| 7 | Thr190 | Hydrogen bond | 2.17 | 144.22 | O16 | NH (Backbone) |
| 8 | Gln192 | Hydrogen bond | 2.01 | 131.95 | O16 | NE2H (Side chain) |
| 9 | His163 | Salt bridge | 5.10 | – | Carboxylate | Imidazole Ns |
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.