Table 1.
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 |