Table 2 The theoretical and experimental ΔΔGbinda value for WT and mutant complexes.

From: Insights into the key interactions between human protein phosphatase 5 and cantharidin using molecular dynamics and site-directed mutagenesis bioassays

Protein

R100A

H129A

R225A

R250A

V254A

D99A

E130A

D213A

Cantharidin-PP5c

ΔΔGbind-calc

1.05

14.68

10.38

2.06

–

−1.84

−3.76

−2.38

ΔΔGbind-expb

0.97

>5.74

2.03

–

–

–

–

–

Norcantharidin-PP5c

ΔΔGbind-calc

1.02

11.36

10.45

2.29

–

−2.27

−4.65

−3.14

ΔΔGbind-expb

0.88

>4.75

2.24

–

–

–

–

–

Endothall-PP5c

ΔΔGbind-calc

1.31

3.42

12.26

2.68

1.82

−1.13

−2.53

−2.48

ΔΔGbind-expb

0.99

>4.83

3.46

–

–

–

–

–

  1. aAll values are given in kcal/mol.
  2. bThe binding free energy difference (ΔΔGbind) between the mutant and wild type complexes is defined as ΔΔGbind = RTln(IC50 mutant/IC50 wild-type), where R is the ideal gas constant and T is the temperature in K.
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