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

Table 4. Binding energy and interactions of potential active compounds on FABP3 (PDB ID: 5HZ9).

Hydrogen Bond Interactions Hydrophobic Interactions
Protein Ligand PubChem ID Symbol Binding energy(kcal/mol) Amino Acid Residue Amino Acid Residue
5HZ9 Methyl lineoleate 5284421 A1 -6.6 n/a Phe-58,Lys-22,
Gly-25,Phe-28,
Gln-32, Ala-29
Linoleic acid 5280450 A2 -7.4 Lys-22 Ala-29,Gln-32,
Phe-28, Gly-25,
Gly-27
Hexadecanoic acid, methyl ester 8181 A3 -6.7 n/a Phe-28, Gln-32,
Phe-58, Ala-29,
Lys-22
Palmitic acid 985 A4 -6.5 n/a Val-33, Gln-32,
Ala-29, Phe-58,
Lys-22, Thr-57
Propyleneglycol monoleate 5365625 A5 -8.4 n/a Thr-57, Phe-58,
Val-33, Met-36,
Gly-27, Gly-25,
Phe-28, Gln-32
25-Oxo-27-norchoresterol 165617 A6 -7.8 Ser-35, Met-36 Asp-18, Phe-28,
Met-36 Ala-29, Val-33,
Asp-99, Gln-32
Lys-10