Table 3. Binding of compounds to pancreatic lipase and details of interactions.
| Ligand atom | Residue atom | Residue number | Distance/Å | Type |
|---|---|---|---|---|
| Caffeic acid | ||||
| OE1 | NE | His264 | 3.0 | Polar |
| OE1 | OG | Ser153 | 3.1 | Polar |
| C3 | C2 | Phe78 | 3.7 | Hydrophobic |
| O1 | C1 | Tyr115 | 4.8 | Hydrophobic |
| O1 | C3 | 3.9 | Hydrophobic | |
| O1 | C4 | 3.9 | Hydrophobic | |
| C1 | C2 | Pro181 | 4.1 | Hydrophobic |
| C2 | C2 | Phe216 | 4.1 | Hydrophobic |
| C5 | C2 | 4.1 | Hydrophobic | |
| C4 | C1 | 3.8 | Hydrophobic | |
| p-Coumaric acid | ||||
| OE1 | NE | His264 | 3.3 | Polar |
| OE1 | NB | 3.3 | Polar | |
| C3 | C2 | Phe78 | 3.5 | Hydrophobic |
| C6 | C1 | Tyr115 | 3.6 | Hydrophobic |
| C1 | C5 | 4.0 | Hydrophobic | |
| C1 | C2 | Phe216 | 3.9 | Hydrophobic |
| OE2 | C5 | 3.8 | Hydrophobic | |
| Quercetin | ||||
| O3’ | OD1 | Asp80 | 3.0 | Polar |
| O3’ | NH2 | Arg257 | 3.1 | Polar |
| O4’ | NH1 | 3.1 | Polar | |
| C5’ | CH3 | Val26 | 3.8 | Hydrophobic |
| C6’ | CH3 | Ala261 | 3.6 | Hydrophobic |
| O3 | NE | His264 | 3.2 | Polar |
| O4 | C2 | Phe216 | 3.7 | Hydrophobic |
| C5 | C1 | 3.9 | Hydrophobic | |
| C6 | C2 | 3.9 | Hydrophobic | |
| C7 | C1 | 3.9 | Hydrophobic | |
| O7 | C3 | Tyr115 | 4.1 | Hydrophobic |
| C8a | C2 | Phe78 | 3.5 | Hydrophobic |
| Capsaicin | ||||
| O2 | EO1 | Glu371 | 2.9 | Polar |
| O2 | OG | Tyr404 | 2.7 | Polar |
| O1 | OG | 4.3 | Polar | |
| O1 | NH | Arg65 | 3.8 | Polar |
| C6 | NH1 | 3.8 | Hydrophobic | |
| O8 | NE | Lys42 | 3.1 | Polar |
| C11 | CE1 | Leu41 | 3.8 | Hydrophobic |
| C11 | CE2 | 3.7 | Hydrophobic | |
| C15CH3 | CE2 | 3.9 | Hydrophobic | |
His=histidine, Ser=serine, Phe=phenylalanine, Tyr=tyrosine, Pro=proline, Asp=aspartic acid, Arg=arginine, Val=valine, Ala=alanine, Glu=glutamic acid, Lys=lysine, Leu=leucine