Table 8.
Possible binding sites of NSP13 against known anti-viral drugs
| Drugs | Total binding sites | (7NIO) NSP13 of COVID-19 | |||
|---|---|---|---|---|---|
| Amprenavir | Known similar target molecule | Protease, HIV-1 | |||
| Binding properties | 3 | 1 | Superposition type | R | |
| RMSD | 0.81 Å | ||||
| Amino acid targets of drug |
258 ILE 294 GLY 293 ILE |
||||
| No. of residues in known binding | 24 | ||||
| Human similar targets | 6 | ||||
| 2 | Superposition type | L | |||
| RMSD | 0.92 Å | ||||
| Amino acid targets of drug |
151 ILE 184 GLY 195 ILE |
||||
| No. of residues in known binding | 24 | ||||
| Human similar targets | 6 | ||||
| 3 | Superposition type | L | |||
| RMSD | 0.76 Å | ||||
| Amino acid targets of drug |
226 VAL 184 GLY 195 ILE |
||||
| No. of residues in known binding | 18 | ||||
| Human similar targets | 16 | ||||
| Atazanavir | Known similar target molecule | Protease, HIV-1 | |||
| Binding properties | 1 | 1 | Superposition type | L | |
| RMSD | 0.84 Å | ||||
| Amino acid targets of drug |
258 ILE 294 GLY 293 ILE |
||||
| No. of residues in known binding | 21 | ||||
| Human similar targets | 3 | ||||
| Darunavir | Known similar target molecule | Protease, HIV-1 | |||
| Binding properties | 2 | 1 | Superposition type | L | |
| RMSD | 0.76 Å | ||||
| Amino acid targets of drug |
258 ILE 294 GLY 293 ILE |
||||
| No. of residues in known binding | 21 | ||||
| Human similar targets | 6 | ||||
| 2 | Superposition type | L | |||
| RMSD | 0.72 Å | ||||
| Amino acid targets of drug |
226 VAL 184 GLY 195 ILE |
||||
| No. of residues in known binding | 22 | ||||
| Human similar targets | 12 | ||||
| Indinavir | Known similar target molecule | Polyprotein, HIV-1 | |||
| Binding properties | 3 | 1 | Superposition type | L | |
| RMSD | 0.72 Å | ||||
| Amino acid targets of drug |
226 VAL 184 GLY 195 ILE |
||||
| No. of residues in known binding | 21 | ||||
| Human similar targets | 3 | ||||
| 2 | Superposition type | R | |||
| RMSD | 0.92 Å | ||||
| Amino acid targets of drug |
399 ILE 400 GLY 282 GLY |
||||
| No. of residues in known binding | 22 | ||||
| Human similar targets | 7 | ||||
| 3 | Superposition type | L | |||
| RMSD | 0.84 Å | ||||
| Amino acid targets of drug |
258 ILE 294 GLY 293 ILE |
||||
| No. of residues in known binding | 21 | ||||
| Human similar targets | 6 | ||||
| Lopinavir | Known similar target molecule | Protease, HIV-1 | |||
| Binding properties | 2 | 1 | Superposition type | L | |
| RMSD | 0.84 Å | ||||
| Amino acid targets of drug |
258 ILE 294 GLY 293 ILE |
||||
| No. of residues in known binding | 27 | ||||
| Human similar targets | 4 | ||||
| 2 | Superposition type | L | |||
| RMSD | 0.79 Å | ||||
| Amino acid targets of drug |
282 GLY 400 GLY 376 ILE |
||||
| No. of residues in known binding | 27 | ||||
| Human similar targets | 6 | ||||
| Nelfinavir | Known similar target molecule | Protease, HIV-1 | |||
| Binding properties | 1 | 1 | Superposition type | L | |
| RMSD | 0.82 Å | ||||
| Amino acid targets of drug |
258 ILE 294 GLY 293 ILE |
||||
| No. of residues in known binding | 30 | ||||
| Human similar targets | 9 | ||||
| Rimantadine | Known similar target molecule | M2 protein, Influeza A | |||
| Binding properties | 2 | 1 | Superposition type | L | |
| RMSD | 0.88 Å | ||||
| Amino acid targets of drug |
01 ALA 13 SER 03 GLY |
||||
| No. of residues in known binding | 9 | ||||
| Human similar targets | 0 | ||||
| 2 | Superposition type | R | |||
| RMSD | 0.84 Å | ||||
| Amino acid targets of drug |
522 ALA 523 SER 527 GLY |
||||
| No. of residues in known binding | 9 | ||||
| Human similar targets | 0 | ||||
| Ritonavir | Known similar target molecule | Protease, HIV-1 | |||
| Binding properties | 1 | 1 | Superposition type | L | |
| RMSD | 0.82 Å | ||||
| Amino acid targets of drug |
258 ILE 294 GLY 293 ILE |
||||
| No. of residues in known binding | 18 | ||||
| Human similar targets | 4 | ||||
| Saquinavir | Known similar target molecule | Protease, HIV-1 | |||
| Binding properties | 1 | 1 | Superposition type | R | |
| RMSD | 0.73 Å | ||||
| Amino acid targets of drug |
258 ILE 294 GLY 293 ILE |
||||
| No. of residues in known binding | 27 | ||||
| Human similar targets | 3 | ||||
| Tipranavir | Known similar target molecule | Protease, HIV-1 | |||
| Binding properties | 1 | 1 | Superposition type | L | |
| RMSD | 0.87 Å | ||||
| Amino acid targets of drug |
258 ILE 294 GLY 293 ILE |
||||
| No. of residues in known binding | 27 | ||||
| Human similar targets | 7 | ||||
Features of different drug binding motifs. HIV-1 Human Immunodeficiency virus 1, RMSD Root Mean Square Deviation, Å angstrom, ILE isoleucine, GLY glycine, VAL valine, LEU leucine, PRO proline, ASP aspartic acid