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Table 11 Possible binding sites of NSP16-NSP10 complex 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    (7BQ7) NSP16-NSP10 complex of COVID-19
Amprenavir Known similar target molecule Protease, HIV-1
Binding properties 2 1 Superposition type L
RMSD 0.54 Å
Amino acid targets of drug 106 ASP
70 GLY
71 ALA
No. of residues in known binding 18
Human similar targets 4
2 Superposition type L
RMSD 0.96 Å
Amino acid targets of drug 157 ILE
208 GLY
207 ILE
No. of residues in known binding 24
Human similar targets 6
Atazanavir Known similar target molecule Protease, HIV-1
Binding properties 3 1 Superposition type R
RMSD 0.94 Å
Amino acid targets of drug 107 PRO
108 VAL
38 ILE
No. of residues in known binding 19
Human similar targets 4
2 Superposition type L
RMSD 0.92 Å
Amino acid targets of drug 78 ARG
107 PRO
108 VAL
No. of residues in known binding 23
Human similar targets 3
3 Superposition type L
RMSD 0.88 Å
Amino acid targets of drug 97 ASP
107 ALA
108 ASP
No. of residues in known binding 18
Human similar targets 3
Darunavir Known similar target molecule Protease, HIV-1
Binding properties 5 1 Superposition type L
RMSD 0.54 Å
Amino acid targets of drug 106 ASP
70 GLY
71 ALA
No. of residues in known binding 27
Human similar targets 7
2 Superposition type R
RMSD 0.95 Å
Amino acid targets of drug 78 ARG
107 PRO
108 VAL
No. of residues in known binding 21
Human similar targets 6
3 Superposition type R
RMSD 0.93 Å
Amino acid targets of drug 26 ALA
22 ASP
21 VAL
No. of residues in known binding 21
Human similar targets 6
4 Superposition type R
RMSD 0.87 Å
Amino acid targets of drug 121 ALA
290 ILE
288 VAL
No. of residues in known binding 19
Human similar targets 13
5 Superposition type L
RMSD 1.00 Å
Amino acid targets of drug 85 LEU
96 VAL
67 VAL
No. of residues in known binding 22
Human similar targets 6
Grazoprevir Known similar target molecule Protease, HIV-1
Binding properties 2 1 Superposition type R
RMSD 1.02 Å
Amino acid targets of drug 55 ILE
95 LYS
94 GLY
No. of residues in known binding 16
Human similar targets 8
2 Superposition type R
RMSD 1.09 Å
Amino acid targets of drug 119 HIS
294 VAL
293 ASP
No. of residues in known binding 17
Human similar targets 8
Indinavir Known similar target molecule Polyprotein, HIV-1
Binding properties 1 1 Superposition type L
RMSD 0.94 Å
Amino acid targets of drug 78 ARG
107 PRO
108 VAL
No. of residues in known binding 24
Human similar targets 2
Lopinavir Known similar target molecule Protease, HIV-1
Binding properties 1 1 Superposition type L
RMSD 0.84 Å
Amino acid targets of drug 78 ARG
107 PRO
108 VAL
No. of residues in known binding 23
Human similar targets 6
Nelfinavir Known similar target molecule Protease, HIV-1
Binding properties 1 1 Superposition type L
RMSD 0.50 Å
Amino acid targets of drug 106 ASP
70 GLY
71 ALA
No. of residues in known binding 30
Human similar targets 8
Rimantadine Known similar target molecule M2 protein, Influeza A
Binding properties 2 1 Superposition type R
RMSD 0.86 Å
Amino acid targets of drug 197 VAL
199 ALA
200 SER
No. of residues in known binding 10
Human similar targets 0
2 Superposition type L
RMSD 0.93 Å
Amino acid targets of drug 32 ALA
33 SER
34 GLY
No. of residues in known binding 9
Human similar targets 0
Ritonavir Known similar target molecule Protease, HIV-1
Binding properties 2 1 Superposition type L
RMSD 0.77 Å
Amino acid targets of drug 97 ASP
107 ALA
108 ASP
No. of residues in known binding 18
Human similar targets 4
2 Superposition type L
RMSD 0.98 Å
Amino acid targets of drug 78 ARG
107 PRO
108 VAL
No. of residues in known binding 23
Human similar targets 4
Saquinavir Known similar target molecule Protease, HIV-1
Binding properties 4 1 Superposition type L
RMSD 1.02 Å
Amino acid targets of drug 157 ILE
208 GLY
207 ILE
No. of residues in known binding 29
Human similar targets 7
2 Superposition type R
RMSD 1.01 Å
Amino acid targets of drug 257 THR
62 PRO
61 VAL
No. of residues in known binding 22
Human similar targets 4
3 Superposition type L
RMSD 0.80 Å
Amino acid targets of drug 78 ARG
107 PRO
108 VAL
No. of residues in known binding 31
Human similar targets 8
4 Superposition type L
RMSD 0.52 Å
Amino acid targets of drug 106 ASP
70 GLY
71 ALA
No. of residues in known binding 31
Human similar targets 7
Tipranavir Known similar target molecule Protease, HIV-1
Binding properties 1 1 Superposition type L
RMSD 0.53 Å
Amino acid targets of drug 106 ASP
70 GLY
71 ALA
No. of residues in known binding 27
Human similar targets 7
  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