Table 1

Properties of the docked conformations

Receptor

b20S

b20S

h20S

Thr1 proximity to

Ester group of lactone ring

Epoxy ring

Ester group of lactone ring


Binding Energy

-6.37 Kcal/mol

-7.62 Kcal/mol

-6.92 Kcal/mol

Ligand efficiency

-0.19

-0.22

-0.2

Inhibitoin constant

21.29 µM

2.59 µM

8.45 µM

Intermolecular energy

-7.71 Kcal/mol

-8.07 Kcal/mol

-7.57 Kcal/mol

Total internal energy

-0.03 Kcal/mol

-0.93 Kcal/mol

-0.73 Kcal/mol


Grover et al. BMC Genomics 2010 11(Suppl 4):S15   doi:10.1186/1471-2164-11-S4-S15

Open Data