Table 2.
Non-hydrophobic interaction hotspots resulted from 50-ns molecular dynamics simulations of DPP-4 interacting with caffeic acid.
| Interacting Residue | Interaction Type | Interaction Percentage |
|---|---|---|
| Tyr48 | Aromatic (Edge to face) | 0.20% |
| Ser59 | H-bond (Acceptor) | 0.20% |
| Arg61 | H-bond (Donor) | 3.59% |
| Arg61 | Ionic (Cation) | 4.39% |
| Trp62 | Aromatic (Edge to face) | 12.57% |
| Trp62 | Aromatic (Face to face) | 1.00% |
| Trp62 | H-bond (Donor) | 0.20% |
| Ser106 | H-bond (Donor) | 1.60% |
| Glu206 | H-bond (Acceptor) | 0.80% |
| Phe357 | Aromatic (Edge to face) | 0.60% |
| Phe357 | Aromatic (Face to face) | 2.00% |
| Ser460 | H-bond (Acceptor) | 0.40% |
| Lys463 | H-bond (Donor) | 6.59% |
| Lys463 | Ionic (Cation) | 5.59% |
| Glu464 | H-bond (Acceptor) | 1.60% |
| Arg471 | H-bond (Donor) | 2.20% |
| Arg471 | Ionic (Cation) | 2.79% |
| Ser473 | H-bond (Acceptor) | 0.20% |
| Tyr547 | Aromatic (Face to face) | 0.60% |
| Lys554 | H-bond (Donor) | 0.80% |
| Lys554 | Ionic (Cation) | 1.20% |
| Arg560 | H-bond (Donor) | 1.20% |
| Arg560 | Ionic (Cation) | 1.40% |
| Asn562 | H-bond (Donor) | 1.20% |
| Tyr666 | Aromatic (Edge to face) | 1.60% |
| Tyr666 | Aromatic (Face to face) | 0.40% |