Table 2.
Comparison of the peptide–tyrosinase residue interactions occurring in molecular docking (DOC) and molecular dynamics (MD) results. In the case of MD, the indicated interactions occurred for ≥30% of the simulation time.
| Amino Acid | CVL | CSF | CSN | |||
|---|---|---|---|---|---|---|
| DOC | MD | DOC | MD | DOC | MD | |
| Cu/Cu | Salt bridge | Salt bridge | Salt bridge | Salt bridge | Salt bridge | Salt bridge |
| His85 | 1× H-bond | - | - | - | 1× H-bond | - |
| Glu256 | - | Water bridge | - | H-bond | - | - |
| Asn260 | 2× H-bond | 1× H-bond | 2× H-bond | 3× H-bond | 3× H-bond | 1× H-bond |
| Phe264 | - | - | Π-Π | - | - | - |
| Arg268 | - | - | Π-cation | - | - | - |
| Met280 | - | Water bridge | - | - | - | - |