Table 8. Blind Docking Results for the Interaction of [VVO2(L1–4)]− with Bovine Serum Albumin.
| complex | region | Fmaxa | Fmeanb | interactions | popc |
|---|---|---|---|---|---|
| [VVO2(L1)]− | IIA/IB | 22.8 | 21.4 | NH2–Arg217···VOeq/NN; HO–Tyr149···NN | 56 |
| [VVO2(L2)]− | IIA/IIB | 23.3 | 21.8 | NH3+–Lys294···VOax; NH2–Arg217···VOax | 4 |
| [VVO2(L3)]− | IB/IIIB | 21.3 | 17.6 | NH2–Arg185/NH3+–Lys431···VOax; OH–Thr518···VOeq | 46 |
| [VVO2(L4)]− | IIA/IIB | 21.9 | 20.8 | NH3+–Lys294···VOeq; NH3+–Lys221···VOax; NH2–Arg217···NN | 66 |
a
Fitness value for the most stable pose of each cluster (Fmax).
b
Mean Fitness value of the GoldScore scoring function for each cluster (Fmean).
c
Number of solutions in the identified cluster.