Table 1 HAADOCK docking results for the complexes of T7RNAP and T7L at different pH conditions. The HADDOCK energies are in arbitrary units (a.u.). Binding affinities and dissociation constants are calculated from PRODIGY server
Complex (T7RNAP + Lys) | HADDOCK Energies | Number of interactions | PRODIGY Analysis | |||
|---|---|---|---|---|---|---|
Internal energy complex | Binding energy | H-bond | Non bonded | Binding affinity ΔG (kcal/mol) | Dissociation constant Kd (M) | |
pH 5 | −41913 | −58488 | 12 | 149 | −12.2 | 1.2e-09 |
Neutral | −42364 | −58007 | 14 | 150 | −10.0 | 5.0e-08 |
pH 7.9 | −42435 | −55193 | 12 | 179 | −12.5 | 7.1e-10 |