Table 2 Possible binding sites of NSP3 against known anti-viral drugs
Drugs | Total binding sites | (6WEY) NSP3 OF COVID-19 | |||
|---|---|---|---|---|---|
Amprenavir | Known similar target molecule | Protease, HIV-1 | |||
Binding properties | 4 | 1 | Superposition type | R | |
RMSD | 1.13 Å | ||||
Amino acid targets of drug | 335 ILE 252 GLY 253 VAL | ||||
No. of residues in known binding | 25 | ||||
Human similar targets | 2 | ||||
2 | Superposition type | R | |||
RMSD | 1.21 Å | ||||
Amino acid targets of drug | 335 ILE 337 GLY 304 VAL | ||||
No. of residues in known binding | 25 | ||||
Human similar targets | 2 | ||||
3 | Superposition type | R | |||
RMSD | 1.01 Å | ||||
Amino acid targets of drug | 270 ASP 287 LEU 300 VAL | ||||
No. of residues in known binding | 28 | ||||
Human similar targets | 11 | ||||
4 | Superposition type | R | |||
RMSD | 0.88 Å | ||||
Amino acid targets of drug | 214 LEU 359 VAL 222 ILE | ||||
No. of residues in known binding | 18 | ||||
Human similar targets | 5 | ||||
Darunavir | Known similar target molecule | Protease, HIV-1 | |||
Binding properties | 6 | 1 | Superposition type | R | |
RMSD | 1.03 Å | ||||
Amino acid targets of drug | 335 ILE 252 GLY 253 VAL | ||||
No. of residues in known binding | 27 | ||||
Human similar targets | 6 | ||||
2 | Superposition type | L | |||
RMSD | 0.97 Å | ||||
Amino acid targets of drug | 216 LEU 355 VAL 348 VAL | ||||
No. of residues in known binding | 20 | ||||
Human similar targets | 5 | ||||
3 | Superposition type | L | |||
RMSD | 1.18 Å | ||||
Amino acid targets of drug | 297 LEU 355 VAL 240 VAL | ||||
No. of residues in known binding | 20 | ||||
Human similar targets | 6 | ||||
4 | Superposition type | R | |||
RMSD | 0.93 Å | ||||
Amino acid targets of drug | 231 ALA 227 ILE 239 VAL | ||||
No. of residues in known binding | 19 | ||||
Human similar targets | 13 | ||||
5 | Superposition type | R | |||
RMSD | 0.86 Å | ||||
Amino acid targets of drug | 292 LEU 234 VAL 239 VAL | ||||
No. of residues in known binding | 20 | ||||
Human similar targets | 7 | ||||
6 | Superposition type | R | |||
RMSD | 1.28 Å | ||||
Amino acid targets of drug | 287 LEU 240 VAL 286 VAL | ||||
No. of residues in known binding | 20 | ||||
Human similar targets | 7 | ||||
Rimantadine | Known similar target molecule | M2 protein, Influeza A | |||
Binding properties | 2 | 1 | Superposition type | L | |
RMSD | 0.94 Å | ||||
Amino acid targets of drug | 333 ALA 332 SER 337 GLY | ||||
No. of residues in known binding | 9 | ||||
Human similar targets | 0 | ||||
2 | Superposition type | R | |||
RMSD | 1.08 Å | ||||
Amino acid targets of drug | 281 VAL 316 ALA 315 SER | ||||
No. of residues in known binding | 9 | ||||
Human similar targets | 0 | ||||
Saquinavir | Known similar target molecule | Protease, HIV-1 | |||
Binding properties | 1 | 1 | Superposition type | R | |
RMSD | 1.25 Å | ||||
Amino acid targets of drug | 335 ILE 252 GLY 253 VAL | ||||
No. of residues in known binding | 31 | ||||
Human similar targets | 12 | ||||
Tipranavir | Known similar target molecule | Protease, HIV-1 | |||
Binding properties | 2 | 1 | Superposition type | R | |
RMSD | 1.14 Å | ||||
Amino acid targets of drug | 335 ILE 337 GLY 304 VAL | ||||
No. of residues in known binding | 27 | ||||
Human similar targets | 3 | ||||
2 | Superposition type | R | |||
RMSD | 1.10 Å | ||||
Amino acid targets of drug | 335 ILE 252 GLY 253 VAL | ||||
No. of residues in known binding | 27 | ||||
Human similar targets | 3 | ||||