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Table 9 Possible binding sites of NSP14 against known anti-viral drugs

From: Predicted antiviral drugs Darunavir, Amprenavir, Rimantadine and Saquinavir can potentially bind to neutralize SARS-CoV-2 conserved proteins

Drugs   Total binding sites    (5C8S) NSP14 of COVID-19
Amprenavir Known similar target molecule Protease, HIV-1
Binding properties 3 1 Superposition type R
RMSD 0.83 Å
Amino acid targets of drug 88 GLY
87 ILE
412 PRO
No. of residues in known binding 24
Human similar targets 4
2 Superposition type L
RMSD 0.72 Å
Amino acid targets of drug 170 LEU
162 VAL
166 ILE
No. of residues in known binding 18
Human similar targets 4
3 Superposition type L
RMSD 0.87 Å
Amino acid targets of drug 31 ILE
17 GLY
14 ILE
No. of residues in known binding 24
Human similar targets 6
Atazanavir Known similar target molecule Protease, HIV-1
Binding properties 1 1 Superposition type L
RMSD 0.66 Å
Amino acid targets of drug 78 ARG
107 PRO
108 VAL
No. of residues in known binding 23
Human similar targets 3
Darunavir Known similar target molecule Protease, HIV-1
Binding properties 7 1 Superposition type L
RMSD 0.79 Å
Amino acid targets of drug 88 GLY
87 ILE
412 PRO
No. of residues in known binding 26
Human similar targets 0
2 Superposition type L
RMSD 1.38 Å
Amino acid targets of drug 170 LEU
162 VAL
167 VAL
166 ILE
No. of residues in known binding 26
Human similar targets 7
3 Superposition type R
RMSD 0.55 Å
Amino acid targets of drug 78 ARG
107 PRO
108 VAL
No. of residues in known binding 21
Human similar targets 6
4 Superposition type L
RMSD 0.79 Å
Amino acid targets of drug 26 ALA
22 ASP
21 VAL
No. of residues in known binding 27
Human similar targets 7
5 Superposition type L
RMSD 0.83 Å
Amino acid targets of drug 435 ALA
390 ASP
389 VAL
No. of residues in known binding 27
Human similar targets 7
6 Superposition type R
RMSD 0.94 Å
Amino acid targets of drug 152 LEU
120 VAL
118 VAL
No. of residues in known binding 20
Human similar targets 6
7 Superposition type R
RMSD 0.87 Å
Amino acid targets of drug 508 LEU
317 VAL
312 VAL
No. of residues in known binding 20
Human similar targets 6
Grazoprevir Known similar target molecule NS3, NS4 Protease, Hepacivirus C
Binding properties 1 1 Superposition type L
RMSD 0.90 Å
Amino acid targets of drug 65 GLN
52 GLY
127 GLY
No. of residues in known binding 17
Human similar targets 7
Indinavir Known similar target molecule Polyprotein, HIV-1
Binding properties 1 1 Superposition type L
RMSD 0.82 Å
Amino acid targets of drug 78 ARG
107 PRO
108 VAL
No. of residues in known binding 24
Human similar targets 1
Lopinavir Known similar target molecule Protease, HIV-1
Binding properties 2 1 Superposition type R
RMSD 0.65 Å
Amino acid targets of drug 78 ARG
107 PRO
108 VAL
No. of residues in known binding 27
Human similar targets 6
2 Superposition type R
RMSD 0.94 Å
Amino acid targets of drug 31 ILE
17 GLY
14 ILE
No. of residues in known binding 27
Human similar targets 4
Rimantadine Known similar target molecule M2 protein, Influeza A
Binding properties 5 1 Superposition type L
RMSD 0.86 Å
Amino acid targets of drug 317 VAL
320 ALA
319 SER
No. of residues in known binding 10
Human similar targets 0
2 Superposition type L
RMSD 0.90 Å
Amino acid targets of drug 32 ALA
33 SER
34 GLY
No. of residues in known binding 9
Human similar targets 0
3 Superposition type L
RMSD 0.80 Å
Amino acid targets of drug 32 ALA
33 SER
35 GLY
No. of residues in known binding 9
Human similar targets 0
4 Superposition type R
RMSD 0.67 Å
Amino acid targets of drug 01 ALA
0 SER
-1 GLY
No. of residues in known binding 9
Human similar targets 0
5 Superposition type R
RMSD 0.91 Å
Amino acid targets of drug 01 ALA
0 SER
102 GLY
No. of residues in known binding 9
Human similar targets 0
Saquinavir Known similar target molecule Protease, HIV-1
Binding properties 2 1 Superposition type L
RMSD 0.90 Å
Amino acid targets of drug 31 ILE
17 GLY
14 ILE
No. of residues in known binding 21
Human similar targets 4
2 Superposition type R
RMSD 0.90 Å
Amino acid targets of drug 84 ARG
244 VAL
277 THR
No. of residues in known binding 29
Human similar targets 9
Tipranavir Known similar target molecule Protease, HIV-1
Binding properties 2 1 Superposition type L
RMSD 0.92 Å
Amino acid targets of drug 274 ALA
273 ASP
90 ASP
No. of residues in known binding 27
Human similar targets 3
2 Superposition type L
RMSD 1.25 Å
Amino acid targets of drug 116 ASN
270 ALA
273 ASP
90 ASP
No. of residues in known binding 18
Human similar targets 2
  1. 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