Table 1. Prioritization of the GST Molecules on Standard Binding Free Energies Obtained by WT-MetaD and ITC Experimentsa.
| GST ID | ΔGb | ΔGV | ΔG°b | Rankcomp | ΔG°b,exp | Rankexp |
|---|---|---|---|---|---|---|
| G2 | –7.7 | 0.0 | –7.7 ± 0.1 | 6 | –7.66 ± 0.05 | 5 |
| G3 | –9.6 | –0.1 | –9.7 ± 0.1 | 3 | –6.45 ± 0.06 | 6 |
| G6 | –9.3 | 0.4 | –8.9 ± 0.1 | 5 | –8.34 ± 0.05 | 3 |
| G7 | –10.8 | 0.3 | –10.6 ± 0.1 | 2 | –10.0 ± 0.1 | 2 |
| G8 | –12.9 | 0.4 | –12.5 ± 0.1 | 1 | –13.50 ± 0.04 | 1 |
| G10 | –9.4 | 0.2 | –9.1 ± 0.1 | 4 | –8.22 ± 0.07 | 4 |
a
Free energy terms (i.e., ΔGb, ΔGV, ΔG°b, and ΔG°b,exp) are reported in kcal/mol. Pearson correlation coefficient: 0.84. Bootstrap Pearson correlation coefficient: 0.72 ± 4e-5 (bootstrap standard error and 10,000 samples). Spearman coefficient: 0.6. RMSE: 1.5 kcal/mol. ME: 0.7 kcal/mol. The experimental data refer to Rizzi et al.43