Table 2.
Details of non-bond interactions between KFVPKQPNMIL and target protein residues of SARS-CoV-2.
| Peptidyl residue | Target protein residue | Interaction type | Distance (Å) |
|---|---|---|---|
| SARS-CoV-2 RBD* | |||
| LYS5 | PHE490 | Conventional hydrogen | 2.98 |
| GLN6 | GLN493 | Conventional hydrogen | 2.00 |
| ASN8 | SER494 | Conventional hydrogen | 2.35 |
| LYS5 | GLY485 | Conventional hydrogen | 2.67 |
| GLN6 | GLU484 | Conventional hydrogen | 2.32 |
| MET9 | TYR453 | Pi-Sulfur | 5.63 |
| LEU11 | ARG403 | Alkyl | 5.42 |
| VAL3 | LEU455 | Alkyl | 4.86 |
| LYS5 | TYR489 | Pi-Alkyl | 5.35 |
| PRO7 | PHE490 | Pi-Alkyl | 5.11 |
| LEU11 | TYR505 | Pi-Alkyl | 5.09 |
| SARS-CoV-2 3CLpro* | |||
| LEU11 | GLY143 | Conventional hydrogen | 2.03 |
| LEU11 | SER144 | Conventional hydrogen | 2.68 |
| LEU11 | CYS145 | Conventional hydrogen | 2.24 |
| LEU11 | CYS145 | Conventional hydrogen | 3.05 |
| MET9 | GLU166 | Conventional hydrogen | 2.07 |
| GLN6 | ALA191 | Conventional hydrogen | 2.44 |
| PRO7 | GLN192 | Conventional hydrogen | 2.07 |
| LYS1 | THR25 | Conventional hydrogen | 1.85 |
| LYS1 | CYS44 | Conventional hydrogen | 2.67 |
| ASN8 | VAL186 | Conventional hydrogen | 2.98 |
| ILE10 | GLN189 | Conventional hydrogen | 2.17 |
| ILE10 | HIS41 | Pi-Sigma | 3.71 |
| PHE2 | MET49 | Pi-Sulfur | 4.71 |
| ILE10 | MET49 | Alkyl | 4.91 |
| PRO7 | PRO168 | Alkyl | 4.59 |
| PRO7 | ALA191 | Alkyl | 4.11 |
| LEU11 | HIS163 | Pi-Alkyl | 5.42 |
*
RBD, Receptor binding domain of S1 spike protein; 3CLpro, 3-chymotrypsin-like cysteine protease.