. 2021 Jan 20;27(2):1149–1166. doi: 10.1007/s10989-020-10157-w

Table 5.

The statistical analysis of docking complex (TLR5 and vaccine construct)

Vaccine construct-TLR5
HADDOCK score (a.u)	− 151.4 + / − 8.7
Cluster size	8
RMSD from the overall lowest-energy structure	1.4 + / − 0.8
Van der Waals energy (kcal mol⁻¹)	− 78.3 + / − 1.3
Electrostatic energy (kcal mol⁻¹)	− 306.4 + / − 34.1
Desolvation energy (kcal mol⁻¹)	− 12.2 + / − 3.8
Restraints violation energy (kcal mol⁻¹)	3.8 + / − 2.1
Buried surface area (Å²)	2692.6 + / − 99.3
Z-score	− 1.8
PRODIGY binding score	Gibbs free energy (ΔG) − 11.7 kcal mol⁻¹ and dissociation constant (Kd) 5.5E-09 M

Negative HADDOCK score signifies strong protein interaction which is expressed in arbitrary units a.u) and binding affinity score