Table 2 Determination of binding free energy of docking interactions between melanine, eumelanine, l-dopaquinone and l-dopa with human furin (4RYD) using iGEMDOCK
Receptor | Ligand | Binding Free Energy (kcal/mol) | Van der waal Energy (kcal/mol) | Hbond Energy (kcal/mol) | Electrostatic Energy (kcal/mol) | Ligand inding Sites |
|---|---|---|---|---|---|---|
4RYD:A – Human Furin | Melanine | −95.25 | − 79.46 | −15.79 | 0 | HIS194, ASP258, ALA292, SER253, TRP254, GLY255, SER293, GLY294,, ASN295, THR367 |
4RYD:A – Human Furin | Eumelanine | −119.51 | −93.09 | −23.45 | − 2.98 | ARG197, ASP154, ASP191, ARG193, ARG197, GLU257, HIS364, THR365, HIS194, LEU227 |
4RYD:A – Human Furin | L-Dopaquinone | −77 | −41.99 | −28.26 | −6.75 | ARG197, ARG193, HIS194, ARG197, HIS364, THR365 |
4RYD:A – Human Furin | L-DOPA | −77.15 | −46.9 | −29.72 | −0.53 | PRO256, ASP258, SER293, GLY294, ASN295, ASP306, SER368, TRP254, GLY255 |