Table 2 Characteristics of binding of the tested compounds to the bitter taste receptors.
Receptor | Ligand | Binding affinity (kcal/mol) | Binding fragments | Pocket no |
|---|---|---|---|---|
TAS2R3 | Chloroquine | − 7.5 | P: Trp89A, Lys266A, Phe258A, Phe250A, Ile69A; A: Trp89A | 1 |
Caffeic acid | − 6.5 | P: Leu184A, Trp89A; A: Trp89A; H: Asp86A; Glu177A, Trp89A | 1 | |
Ferulic acid | − 6.2 | P: Trp 89A, A: Trp89A; H: Glu169A, Ser66A | 1 | |
− 6.2 | P: Phe240A, A: Phe240A, Tyr200A; H: Ser196A | 3 | ||
Kaempferol | − 6.5 | P: Trp89A; A: Trp89A | 1 | |
Naringenin | − 7.3 | P: Leu184A, Phe250A, Trp89A; A: Trp89A; H: Trp89A, Glu177A | 1 | |
Quercetin | − 7.5 | P: Trp89A, Ile69A; H: Lys266A, Asn74A, Glu270A, Ser66A, Glu70A | 1 | |
Vanilic acid | − 6.0 | P: Ile69A; A: Trp89A; H: Asn74A, Ser66A | 1 | |
Vitexin | − 6.7 | P: Ile111A, Leu207A; H: Gly287A, Ser289A, Lys110A | 2 | |
TAS2R13 | Denatonium | − 8.7 | P: Thr182A,Trp89A, Phe175A, Ile262A; A: Trp89A | 1 |
Caffeic acid | − 6.6 | P: Ile262A; H: Leu156A | 1 | |
Ferulic acid | − 6.5 | P: Phe175A; H: Leu156A | 1 | |
Kaempferol | − 8.6 | P: Ile262A, Phe175A; H: Asp157A, Cys247A | 1 | |
Naringenin | − 8.6 | P: Trp89A; A: Trp89A, Phe175A; H: Trp89A | 1 | |
Quercetin | − 8.4 | P: Ile262A, Phe175A; H: Asp157A, Cys247A | 1 | |
Vanilic acid | − 5.7 | P: Ile262A; H: Asn259A, Ser251A, Tyr257A | 1 | |
Vitexin | − 5.4 | P: Trp252A, H: Glu173A, Lys180A, Ser176A, Trp252A | X |
