Table 1. Energy analysis for inhibitor-PR1/PR2 binding as obtained by MM-PBSA method.
aEnergy(kcal·mol−1) | DRV-PR1 | DRV-PR2 | APV-PR1 | APV-PR2 |
---|---|---|---|---|
ΔEele | −45.1 ± 0.3 | −38.8 ± 0.2 | −39.5 ± 0.3 | −40.1 ± 0.2 |
ΔEvdw | −65.9 ± 0.1 | −63.8 ± 0.1 | −63.3 ± 0.1 | −57.6 ± 0.1 |
ΔGpol | 74.3 ± 0.4 | 68.2 ± 0.5 | 68.6 ± 0.5 | 66.8 ± 0.4 |
ΔGnopol | −6.9 ± 0.01 | −7.0 ± 0.01 | −6.9 ± 0.01 | −6.8 ± 0.01 |
bΔGele+pol | 29.2 ± 0.3 | 29.4 ± 0.3 | 27.1 ± 0.3 | 26.7 ± 0.2 |
−TΔS | 27.8 ± 0.3 | 26.8 ± 0.3 | 26.9 ± 0.2 | 25.2 ± 0.3 |
cΔGbind | −15.8 | −14.6 | −14.2 | −12.5 |
dΔGexp | −15.1 | −13.4 | −13.2 | −11.6 |
aErrors in parentheses represent standard errors of mean:
bΔGele+pol = ΔEele + ΔGpol.
cΔGbind = ΔEele + ΔEvdw + ΔGpol + ΔGnopol − TΔS.
dThe experimental values were derived from the experimental ki values in Reference using the equation ΔGexp = −RTlnki.