Table 7.
Estimated binding interactions of ZINC_252512772 inside the binding site of SARS-CoV2 protease (Chain A; PDB 5R84).
 | ||||||
|---|---|---|---|---|---|---|
| No. | Residue | Interaction type | Distance a (nm) | Hydrogen bond donor angle (°) | Ligand atom/group | Protein atom |
| 1 | His41 | Hydrophobic | 3.10 | – | C5 | CB (Side chain) |
| 2 | Pro52 | Hydrophobic | 3.01 | – | C4 | CG (Side chain) |
| 3 | Phe140 | Hydrophobic | 3.75 | – | C19 | CB (Side chain) |
| 4 | Met165 | Hydrophobic | 3.85 | – | C16 | CB (Side chain) |
| 5 | Glu166 | Hydrophobic | 3.28 | – | C19 | CB (Side chain) |
| 6 | Asn142 | Hydrogen bond | 1.95 | 135.79 | O25 | NH (Backbone) |
| 7 | Glu166 | Hydrogen bond | 2.16 | 114.39 | N24H | OE1 (Side chain) |
| 8 | Glu166 | Hydrogen bond | 1.96 | 165.50 | N13 | NH (Backbone) |
| 9 | Arg188 | Hydrogen bond | 3.60 | 104.22 | N10H | O (Backbone) |
| 10 | Gln189 | Hydrogen bond | 3.56 | 106.91 | N10 | NE2H (Side chain) |
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.