Table 1.
The HADDOCK predicted docking score for all the mutant complexes and additional parameters including cluster size, vdW energy, electrostatic energy, and Z‐score are given. The table also tabulate the KD (dissociation constant) for each complex predicted by PRODIGY (PROtein binDIng enerGY prediction) is also given
| Parameters | Wild | E484K | N501Y | E484K‐N501Y | K417N‐ E484K‐N501Y | K417T‐ E484K‐N501Y |
| HADDOCK score | −122.6 ± /−0.7 | −128.8 ± 2.6 | −122.4 ± /− 1.1 | −126.5 ± 3.0 | −127.6 ± 1.1 | −127.0 ± 1.4 |
| Cluster size | 64 | 61 | 71 | 92 | 86 | 64 |
| RMSD | 1.7 ± 1.0 | 0.5 ± /− 0.5 | 0.5 ± 0.4 | 1.1 ± 0.7 | 5.8 ± 0.6 | 0.8 ± 0.5 |
| Van der Waals energy | −59.6 ± 2.3 | −53.6 ± /− 5.3 | −55.2 ± 1.9 | −59.2 ± 7.5 | −58.2 ± 8.1 | −61.6 ± 2.6 |
| Electrostatic energy | −181.4 ± 15.5 | −274.1 ± /− 10.0 | −205.8 ± 10.3 | −182.4 ± 24.3 | −212.2 ± 39.0 | −207.7 ± 15.2 |
| Desolvation energy | −27.1 ± 3.4 | −20.8 ± /− 4.7 | −28.2 ± 2.0 | −33.0 ± 1.4 | −30.1 ± 3.3 | −26.0 ± 2.0 |
| Restraints violation energy | 4.7 ± 3.8 | 4.0 ± /− 1.4 | 20.8 ± 18.1 | 21.7 ± 11.0 | 31.6 ± 21.4 | 20.4 ± 13.5 |
| Buried Surface Area | 1965.3 ± 120.6 | 1899.9 ± /− 93.2 | 1819.3 ± 36.0 | 1755.9 ± 61.8 | 1894.9 ± 97.5 | 1938.6 ± 67.1 |
| Z‐score | −1.9 | −1.4 | −1.4 | −1.2 | −1.4 | −1.6 |
| Prodigy binding score | −13.2 | −13.6 | −13.1 | −12.8 | −12.8 | −13.3 |
| KD (dissociation constant) | 5.2E−10 | 3.0E−10 | 6.6E−10 | 9.4E−10 | 4.2E−10 | 4.2E−08 |