Protein–ligand complex | Interacting residues | ||||||
---|---|---|---|---|---|---|---|
Hydrogen bond | Unfavorable donor–donor | Pi-sigma | Pi-alkyl | Alkyl | Carbon–hydrogen | Attractive charge | |
3CLpro-Caryopyellene oxide | – | – | PHE294 | – | – | – | – |
3CLpro-Remdesivir | SER158; THR111 | SER158; THR292 | – | – | 1LE249; PRO293 | – | – |
ACE2- β-bisabolene | – | – | – | HIS450; LYS541; LYS441 | HIS540; PRO415; PHE438; ILE291 | – | – |
ACE2-Remdesivir | GLU398; ALA348; ASP350 | – | TRP349 | TRP349; ARG393 | – | GLU402; ALA348; ASP382 | ASP382; ASP350 |
NSP3-Cryophyllene oxide | – | – | – | – | ALA129 | – | – |
NSP3-Remdesivir | ASP157; PHE156 | PHE156 | GLY48; PHE156 | ALA38; ILE131 | VAL49; ALA52 | LEU126 | – |
NSP9-Cryophyllene oxide | – | – | – | – | ILE68 | – | – |
NSP9-Remdesivir | PRO58; SER60 | ARG40 | – | VAL42; PHE56 | ILE66 | ARG40 | – |
RDRP-Cryophyllene oxide | ASN209 | – | – | – | – | – | – |
RDRP-Remdesivir | ASN52; THR206; ASN209; ASP208 | – | – | ILE37 | – | – | ASP218 |
RP1A- α-bergamotene | ˗ | – | – | – | ILE120; ALA150; ALA102; LEU122 | – | – |
RP1A-Remdesivir | ILE120; ILE106 | – | – | PRO116; ILE119; ILE107; LEU95; LEU103 | ILE120; ILE106; ALA150; ALA102 | – | – |