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. 2020 Dec 31;15(12):e0240873. doi: 10.1371/journal.pone.0240873

Table 5. Binding energy and interactions of potential active compounds on FABP4 (PDB ID: 3P6D).

Hydrogen Bond Interactions Hydrophobic Interactions
Protein Ligand PubChem ID Symbol Binding energy (kcal/mol) Amino Acid Residue Amino Acid Residue
3P6D Methyl linoleate 5284421 B1 -4.6 n/a Ser-1,Cys-1
Leu-86, Asp-47
Leu-66, Ile-49
Linoleic acid 5280450 B2 -4.9 Leu-86 Thr-85, Leu-66
Asp-47, Cys-1
Hexadecanoic acid, methyl ester 8181 B3 -4.4 n/a Gly-88, Leu-86
Ser-1, Gly-46
Asp-47, Leu-66
Met-0
Palmitic acid 985 B4 -4.4 Glu-72,Val-80 Lys-79, Asp-71
Val-73,Glu-61
Thr-60
Propyleneglycol monoleate 5365625 B5 -5.6 Gly-88, Leu-86 Asp-87, Met-0
Ser-1, Cys-1
Asp-47, Leu-66
Ile-65
25-Oxo-27-norchoresterol 165617 B6 -7.2 Ser-1 Gly-88, Leu-86
Met-0, Val-44
Cys-1, Gly-46
Asp-47