Table 4 Change of the binding free energy (\(\Delta \Delta G\)) of inhibitors upon mutation L76V
Inhibitor | Genotype | \(\Delta \Delta G\) | \(RF^{exp}_R\) | \(RF^{calc}_R\) |
|---|---|---|---|---|
ATV | FB15 | \(0.78 \pm 0.64\) | 0.01–0.07 | 0.23\(^{1.41}_{0.004}\) |
SQV | FB15 | \(0.69 \pm 0.62\) | 0.04–0.08 | 0.11\(^{0.71}_{0.001}\) |
ATV | GH9 | \(-0.29 \pm 0.49\) | 0.01–0.04 | 0.23\(^{1.12}_{0.01}\) |
SQV | GH9 | \(-0.58 \pm 0.47\) | 0.06–0.08 | 0.03\(^{0.17}_{0.001}\) |
ATV | RU1 | \(0.74 \pm 0.73\) | 0.27–0.32 | 3.52\(^{22.7}_{0.04}\) |
LPV | RU1 | \(1.52 \pm 0.6\) | 3–5 | 3.94\(^{25.08}_{0.05}\) |
ATV | iZ2 | \(1.11 \pm 0.65\) | 0.14–0.53 | 35.61\(^{243.1}_{0.17}\) |
IDV | iZ2 | \(1.76 \pm 0.66\) | 5.9–26.82 | 88.25\(^{649.19}_{0.06}\) |
LPV | iZ2 | \(0.99 \pm 0.88\) | 5.91–12.9 | 10.95\(^{76.68}_{0.01}\) |