Binding energy for the most populous and minimum energy clusters of DMV in HSA. In grey is highlighted the clusters located internally in the binding sites.
Cluster (n° poses) | Binding energy (kcal mol−1) | ||
---|---|---|---|
Site I | 1AO6 | Cl-1 (60) | −8.33 |
1E7A | Cl-1 (10) | −7.01 | |
Cl-8 (29) | −6.05 | ||
Site II | 1AO6 | Cl-1 (7) | −6.18 |
Cl-2 (34) | −6.03 | ||
1E7A | Cl-1 (42) | −6.82 |