Table 1 Calculated binding free energy (kcal/mol) of WT-inhibitors, Y427A-inhibitors, V428A-inhibitors, S466A-inhibitors and S467A-inhibitors systems

From: Novel inhibitor discovery and the conformational analysis of inhibitors of listeriolysin O via protein-ligand modeling

 

WT-LLO

Y427A

V428A

S466A

S467A

Myr

−11.4 ± 2.1

−6.8 ± 1.1

−7.1 ± 1.4

−7.5 ± 1.6

−7.9 ± 1.6

Mor

−10.7 ± 1.6

−6.4 ± 1.0

−7.0 ± 1.1

−7.6 ± 1.3

−6.5 ± 1.1

Bac

−9.4 ± 1.0

−5.9 ± 0.9

−6.2 ± 1.1

−6.9 ± 1.7

−5.8 ± 0.9

Chr

−8.8 ± 0.9

−5.6 ± 0.7

−5.4 ± 1.0

−6.4 ± 1.2

−6.0 ± 0.8

Nar

−7.7 ± 0.8

−5.5 ± 1.1

−4.7 ± 0.7

−5.7 ± 1.0

−4.4 ± 0.6

Back to article page