. 2022 Sep 12;13:5353. doi: 10.1038/s41467-022-33033-1

Table 3.

Docking simulations summary

Receptor	Ligand	Binding energy (kcal mol⁻¹)	H bonds
PrpD	2-Methylcitrate	−5.0	4
PrpD	Citrate	−5.0	4
PrpD^V	2-Methylcitrate	−4.9	4
PrpD^V	Citrate	−4.8	6
PrpD^T	2-Methylcitrate	−5.2	4
PrpD^T	Citrate	−5.1	5
PrpD^L	2-Methylcitrate	−5.1	4
PrpD^L	Citrate	−5.0	5
PrpD^VT	2-Methylcitrate	−4.9	3
PrpD^VT	Citrate	−4.8	6
PrpD^VL	2-Methylcitrate	−4.9	3
PrpD^VL	Citrate	−4.8	6
PrpD^TL	2-Methylcitrate	−5.1	5
PrpD^TL	Citrate	−5.0	5
PrpD^VTL	2-Methylcitrate	−4.9	3
PrpD^VTL	Citrate	−4.8	6