Table 3 Interacting amino acids and binding affinities (Kcal/mol) for six natural metabolites toward enterotoxin toxin A and B
Ligands | Enterotoxin A | Interacting residues for enterotoxin A | Enterotoxin B | Interacting residues for enterotoxin B |
|---|---|---|---|---|
(Z)-α-Bisabolene epoxide |  − 5.2 | GLN19, GLY20, TYR64, GLY93, TYR 94, GLN95, CYS96, ASN102, and THR104 |  − 5.6 | PHE1044, LEU1045, ARG1065, GLU1067, TYR1089, GLN1092, TYR1094, SER1096, LYS1097, and SER1211 |
(E)-Nerolidol |  − 4 | LYS10, ILE7, GLU2, LEU183, SER1, ASN128, ASP227, VAL185, ASN195, SER193, HIS187, and HIS225 |  − 4.6 | TYR2091, CYS2093, TYR2094, PHE2095, SER2096, ASP2108, and LYS2111 |
α-Cyperone |  − 5.3 | ASN33, GLY93, TYR94, ASN25, SER206, and TYR205 |  − 6.6 | PRO1006, LYS1007, PRO1008, ASP1009, GLU1010, LEU1011, THR1184, TYR1186, TYR1233, and THR1235 |
Daphnauranol C |  − 6.2 | HIS50, LEU48, PHE47, ASP70, ARG214, TYR108, LEU68, ALA97, TYR92, and GLN95 |  − 6.4 | LYS1025, ASP1029, VAL1169, LYS1170, LYS1173, TYR1175, GLU1176, LYS2170, |
Nootkatin |  − 5 | HIS50, ARG214, ARG211, TYR108, ASP70, LEU48, PHE47, ASN207, ALA97, and TYR92 |  − 6.7 | PRO1006, LYS1007, PRO1008, ASP1009, GLU1010, LEU1011, THR1184, TYR1186, TYR1233, and THR1235 |
Nootkatone |  − 5.6 | THR38, LYS37, PHE57, THR59, PHE58, ALA36, LYS35, TYR91 |  − 5.9 | PHE2044, LEU2045, ARG2065, GLU2067, TYR2094, SER2096, and LYS2097 |