. 2022 Dec 8;9:1039286. doi: 10.3389/fmolb.2022.1039286

TABLE 5.

Docking energies of the antimicrobial peptides against intracellular targets.

Biological targets	PDB Id	Ligand/PubChem CID	Binding energy (kcal/mol)	PatchDock solution #	Global energy (kcal/mol)
Ferredoxin-dependent glutamate synthase 2	1ofd	ACAP-IV	−7.20	34	−59.96
Ferredoxin-dependent glutamate synthase 2	1ofd	643976	−7.50	34	−59.96
Penicillin-binding protein 2x	1mwt	ACAP-IV	−7.20	421	−53.05
Penicillin-binding protein 2x	1mwt	5289182	−6.80	421	−53.05
30 S ribosomal protein S13	4v6l	ACAP-IV	−6.90	31	−66.16
30 S ribosomal protein S13	4v6l	32051	−7.00	31	−66.16
Aminoglycoside N (6′)-acetyltransferase type 1	1s3z	ACAP-IV	−7.60	306	−53.51
Aminoglycoside N (6′)-acetyltransferase type 1	1s3z	33042	−7.40	306	−53.51
Acyl-homoserine lactone acylase PvdQ	4wks	ACAP-IV	−-6.10	137	−54.99
Acyl-homoserine lactone acylase PvdQ	4wks	521154	−6.90	137	−54.99
Flavohemoprotein	3ozw	ACAP-V	−9.20	215	−57.19
Flavohemoprotein	3ozw	46936853	−9.10	215	−57.19
Thioredoxin reductase	1f6m	ACAP-V	−8.50	536	−51.51
Thioredoxin reductase	1f6m	445515	−8.70	536	−51.51
NADH peroxidase	1nph	ACAP-V	−8.40	60	−88.84
NADH peroxidase	1nph	271	−8.70	60	−88.84
Fumarate reductase flavoprotein	1kf6	ACAP-V	−7.00	376	−80.64
Fumarate reductase flavoprotein	1kf6	1561	−5.90	376	−80.64
Monomeric sarcosine oxidase	2gb0	ACAP-V	−9.40	104	−65.45
Monomeric sarcosine oxidase	2gb0	1061	−7.20	104	−65.45
Dihydrolipoyl dehydrogenase	1ojt	ACAP-V	−8.20	91	−81.04
Dihydrolipoyl dehydrogenase	1ojt	643975	−8.40	91	−81.04
Monomeric sarcosine oxidase	2gb0	Myxinidin	−7.80	219	−46.8
NADH peroxidase	1nph	Myxinidin	−6.60	334	−68.25

ACAP, African catfish antimicrobial peptides; NADPH, nicotinamide adenine dinucleotide phosphate; FAD, Flavin Adenine Dinucleotide; RMSD, root mean square deviation; Å, Ångström.