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Table 2 Prediction of binding affinities of caspase inhibitory peptides by AutoDock3.0

From: A novel method for evaluation and screening of caspase inhibitory peptides by the amino acid positional fitness score

  

Caspase-3

Caspase-7

Caspase-8

Caspase-9

DEVD

ΔGbind (kcal/mol)

-16.83

-17.09

-16.91

-15.79

 

RMSD (Ã…)

0.795

1.306

0.632

0.727

IETD

ΔGbind (kcal/mol)

-16.07

-15.27

-16.85

-15.72

 

RMSD (Ã…)

0.85

1.188

0.486

0.729

WEHD

ΔGbind (kcal/mol)

-15.38

-12.34

-14.67

-14.63

 

RMSD (Ã…)

0.837

3.358

1.6

1.279

AEVD

ΔGbind (kcal/mol)

-15.82

-15.72

-16.1

-15.59

 

RMSD (Ã…)

0.84

1.591

0.31

0.771

YVAD

ΔGbind (kcal/mol)

-11.2

-11.39

-14.18

-14.24

 

RMSD (Ã…)

2.201

2.674

1.493

0.912

Corr. Coeff. of ΔGbind and log Ki (R)

 

0.75

0.83

0.95

0.96