Table 1 Grid box parameters selected and active site of the target proteins
S/N | Target proteins | Center grid box (XYZ), Å | Dimension (XYZ), Å | Active site amino acid residues |
|---|---|---|---|---|
1. | Papain-like protease, Nsp3 (PDB ID: 6W9C) | − 39.05 × 39.62 × 32.04 | 33.50 × 28.55 × 29.87 | Cys111, His272, Asp286, Gly286, Trp106, Gly271, His73, Arg140, and Asn109 [7] |
2. | Main protease, Nsp5 (PDB ID: 6 LU7) | −14.85 × 14.923 × 69.59 | 25.02 × 27.98 × 30.87 | Thr25, Cys44, Thr26, His41, Met49, Tyr54, Phe140, Leu141, Gly143, Cys145, Asn142, His163, His164, Met165, Ser144, Glu166, Pro168, His172, Val186, Asp187, Arg188, Gln189, Phe185, Thr190, and Gln192 [29] |
3. | RNA-Dependent RNA polymerase, Nsp12 (PDB ID: 6 M71) | 123.944 × 136.894 × 128.548 | 20.84 × 18.27 × 25.00 | Asp618, Ser759, Asp760, and Asp761 [25] |
4. | Helicase, Nsp13 (PDB ID: 6XEZ) | −13.89 × 15.19 × −73.25 | 29.92 × 25.83 × 24.80 | Lys288, Ser289, Asp374, Glu375, Gln404, and Arg567 [9] |
5. | Nidoviral Uridylate-specific endoribonuclease, NendoU, Nsps15 (PDB ID: 6VWW) | − 91.15 × 21.86 × −30.63 | 20.62 × 25.00 × 24.23 | His235, His250, Lys290, Thr341, Thr343, and Ser294 [10] |