Complex (Protein-ligand)

$\Delta G_{bind}^a$ (kcal∙mol⁻¹)

Kib (µM)

Number of independent docking runs

Number of conformations in the first ranked cluster

Amino acids that interact through hydrogen bondsc

Epiruno₂/1e7w

−10.68

14.8 nM

100

7

Asp232, Lys198, Ser111, Ser227

Epiruno₂/5nzg

−10.51

19.74 nM

100

6

Asp221, Gly220, Lys95

Epiruno₂/5g20

−9.65

83.81 nM

100

81

-

Epiruno₂/5c7p

−8.22

935.7 nM

100

43

Arg104, Asn114, Ser98

Epiruno₂/1ezr

−8.19

996.06 nM

100

4

Pro11, gln40