Table 1.

MolDock docking energies of co-crystallized ligands and the root-mean-squared deviations between the co-crystallized ligand and the re-docked poses of the co-crystallized ligand with bacterial protein target crystal structures.

Protein Target	PDB Code	Co-Crystallized Ligand	E (kJ/mol)	RMSD (Å)
BcPDF	2OKL	Actinonin	−114.6	0.82
EcPDF	1G2A	Actinonin	−111.8	1.08
	1G27	2-[(Formyl-hydroxy-amino)-methyl]-hexanoic acid (1-dimethylcarbamoyl-2,2-dimethyl-propyl)-amide (BB-3497)	−90.2	0.49
	1LRU	Actinonin	−110.0	1.23
	2AI8	[Hydroxy(3-phenylpropyl)amino]methanol (SB-485345)	−56.1	0.71
	2KMN	Actinonin	−46.6	0.84
	3K6L	(2S,3R)-N4-[(1S)-1-(Dimethylcarbamoyl)-2,2-dimethylpropyl]-N1,2-dihydroxy-3-(2-methylpropyl)butanediamide (BB-2827)	−96.2	0.79
McPDF	3E3U	N-[(2R)-2-{[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]carbonyl}-hexyl]-N-hydroxyformamide	−99.9	0.55
PaPDF	1LRY	Actinonin	−97.6	0.71
	1IX1	Actinonin	−127.2	0.81
	1S17	2-(3,4-Dihydro-3-oxo-2H-benzo[B][1,4]thiazin-2-yl)-N-hydroxyacetamide	−92.6	1.10
SaPDF	1Q1Y	Actinonin	−98.4	2.18
	3U7K	(S)-N-(Cyclopentylmethyl)-N-(2-(hydroxyamino)-2-oxoethyl)-2-[3-(2-methoxyphenyl)ureido]-3,3-dimethylbutanamide	−120.5	3.12
	3U7L	(S)-N-(Cyclopentylmethyl)-2-[3-(3,5-difluorophenyl)ureido]-N-(2-(hydroxyamino)-2-oxoethyl)-3,3-dimethylbutanamide	−111.9	3.25
	3U7M	N-[(2R,4S)-2-butyl-4-(3-(2-fluorophenyl)ureido)-5-methyl-3-oxohexyl]-N-hydroxyformamide	−93.9	4.94
	3U7N	N-[(2R,4S)-2-butyl-5-methyl-4-(3-(5-methylpyridin-2-yl)ureido)-3-oxohexyl]-N-hydroxyformamide	−82.5	5.00
SpPDF	2AI7	[Hydroxy(3-phenylpropyl)amino]methanol (SB-485345)	−58.8	1.07
	2AIA	2-(3-Benzoylphenoxy)ethyl(hydroxyl)formamide (SB-543668)	−113.2	5.83
	2AIE	Hydroxy[3-(6-methylpyridin-2-yl)propyl]formamide (SB-505684)	−73.1	1.06
HsPDF	4JE7	Actinonin	−105.0	0.71
	4JE8	Met-Ala-Ser	−78.3	0.85
EcTopoIV	1S16	Phosphoaminophosphonic acid-adenylate ester (ADPNP)	−175.9	0.59
EcGyrB	1AJ6	Novobiocin	−74.2	5.55
MtGyrB	3ZKB	Phosphoaminophosphonic acid-adenylate ester (ADPNP)	−158.4	1.04
	3ZKD	Phosphoaminophosphonic acid-adenylate ester (ADPNP)	−176.2	0.81
MtPtp	1U2Q	Glycerol	−29.9	4.43
	2OZ5	{(3-Chlorobenzyl)[(5-{[(3,3-diphenylpropyl)aminosulfonyl}-2-thienyl)methyl]-amino}(oxo)acetic acid	−148.3	4.92
HsPtp	1I4H	N-(t-Butoxycarbonyl)-l-tyrosyl-N-methyl-4-(sulfoamino)-l-phenylalaninamide	−121.2	4.81
	2I5X	(4-Ethylphenyl)sulfamic acid	−80.4	0.82
MtUGM	4RPG	UDP-d-Galactopyranose	−148.3	0.94
	4RPH	UDP-d-Galactopyranose	−162.1	0.34
	4RPJ	UDP	−132.0	0.68
	4RPK	(2R,5S)-5-[(1R)-1,2-Dihydroxyethyl]-3,3,4,4-tetrafluorotetrahydrofuran-2-yl[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate	−154.6	1.89
	4RPL	[(2R,3S,4R,5R)-5-(2,4-Dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl(2R,5S,6R)-3,3,4,4-tetrafluoro-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate	−124.9	1.67
MtCYP121	3G5H	(3S,6S)-3,6-Bis(4-hydroxybenzyl)piperazine-2,5-dioneCyclo(Tyr-Tyr)	−77.6	4.18
	4G44	3-(1H-1,2,4-Triazol-1-ylmethyl)aniline	−55.3	0.49
	4IPS	(3S,6S)-3,6-Bis(4-hydroxybenzyl)piperazin-2-one	−63.4	5.44
	4KTF	4,4′-(3-Amino-1H-pyrazole-4,5-diyl)diphenol	−80.4	8.19
	5IBE	4-[5-Amino-4-(3′-amino[1,1′-biphenyl]-3-yl)-1H-pyrazol-3-yl]phenol	−94.2	2.17
EcLigA	2OWO	none	-	-
	4GLX	2-Amino-6-bromo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxamide	−90.6	0.69
MtLigA	1ZAU	Adenosine monophosphate	−77.0	0.80
SaLigA	4CC5	2-Chloranyl-6-(1H-1,2,4-triazol-3-yl)pyrazine	−52.7	4.57
	4CC6	2-{[2-(1H-Pyrazolo[3,4-c]pyridin-3-yl)-6-(trifluoromethyl)pyridin-4-yl]amino}ethanol	−110.3	0.65
SpLigA	4GLW	7-Methoxy-6-methylpteridine-2,4-diamine	−84.0	0.41