X-ray crystal structure, UV–Vis and NMR spectroscopic, and molecular docking studies of pyribencarb isomers

Applied Biological Chemistry

Table 4 Molecular docking results of pyribencarb bound in the Qo site of cytochrome bc₁

	Pyribencarb E	Pyribencarb Z
Binding energy	−24.9 to −17.6 kcal/mol	−21.6 to −14.7 kcal/mol
Binding site	Arg94, Ala98, Asn99, Ser102, Gly146, Tyr147, Pro150, Pro271, Leu274, Gly275, Asn279, Glu295, Tyr297 (bold = H-bond)	Arg94, Ala98, Asn99, Ala143, Tyr147, Pro150, Pro271, Ans272, Leu274, Gly275, Asn279, Tyr280, Glu295, Tyr297 (bold = H-bond)