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 |