. 2023 Mar 10;28(6):2542. doi: 10.3390/molecules28062542

Table 1.

Docking scores and (predicted) interactions of ATP, FP, Hib-ester, Hib-carbaldehyde, and (R)-ASME with LsrK.

Compound	Residues Involved in the Binding	GlideScore [kcal mol⁻¹]
ATP	G315 ^b,d, R319 ^a,c, R322 ^a,c, Y341 ^a,c, K431 ^a,c, Y341 ^b,c	n/a
FP	G315 ^b,d, R319 ^a,c, R322 ^a,c, Y341 ^a,c, Y341 ^c	−6.490
Hib-ester	G315 ^b,d, R319 ^a,c, Y341 ^b,c	−4.984
Hib-carbaldehyde	T342 ^a,c, K341 ^a,c, Y341 ^b,c	−6.169
(R)-ASME	D339 ^a,c, K431 ^a,c, E345 ^a,c, Y341 ^b,c	−8.184

^a H-bond; ^b aromatic/hydrophobic interaction; ^c interactions formed with the side chain; ^d interactions formed with the backbone. n/a not available.