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 |