Table 4.
Interacting amino acid residues of human ACE2 and TMPRSS2 with the top-binding alkaloids from African plants.
|
Compound |
Protein target | Residues involved in hydrophobic interactions (bond distance, Å) | Residues involved in hydrogen bonding (bond distance, Å) |
|---|---|---|---|
| MLN-4760 | ACE2 | ASP382 (4.33) HIS401 (2.17) PHE40 (4.7) PHE390 (5.04,4.20) ARG393(5.45) | ASN394 (2.17) ALA348 (2.37) ASP382 (2.61) ASP350 (2.90) TRY385 (3.17) |
| N-acetyl-D-glucosamine | ND | LYS470 (2.13) ILE468 (2.87) TRP473(2.23) PHE473 (3.18) ASN188 (2.97) | |
| Cryptospirolepine | HIS378 (4.43) HIS401 (5.15) PHE40 (4.84) ARG393(5.68) | ALA348 (2.83) ASN394 (3.18) | |
| 10-Hydroxyusambarensine | ALA348 (5.21) HIS378 (4.54) HIS401 (4.72) PHE40 (5.33) PHE390 (3.88) | PRO346 (2.32) GLU375 (2.77) ASN394 (1.98) | |
| Camostat | TMPRSS2 | ND | ARG41 (3.23, 3.57) SER195 (2.88) ALA190 (2.61) ASP189 TRP215 (2.90) GLN192 (2.76, 2.49) |
| Cryptospirolepine | SER151 (2.55) TYR149 (5.54, 5.26, 5.22) ILE75 (4.78) | SER151 (2.02, 4.03) HIS40 SER39 (4.10) | |
| 10-Hydroxyusambarensine | ALA190 (5.09) HIS96 (4.68) HIS57 (4.65) ARG41 (4.371) TRP215 (3.63) GLN192 (4.12) CYS191 (4.53) | SER195 (2.32) SER214 (2.72) ASP189 (2.62) ALA190(2.27) |
ACE2 = Angiotensin-Converting Enzyme 2; TMPRSS2 = Transmembrane protease serine 2.
ND = Not detected.