Three-Dimensional Modeling of Plant 4-Hydroxyphenylpyruvate Dioxygenase, a Molecular Target of Triketone-Type Herbicides

Abstract

Homology modeling of plant 4-hydroxyphenylpyruvate dioxygenase (4-HPPD) was carried out using structural information on the Pseudomonas fluorescens enzyme as a template. A three-dimensional structural model of the barley enzyme was investigated in detail to compare its catalytic pocket with that of the Pseudomonas enzyme. Striking conservation of the catalytic pocket provided a rational basis for designing potent 4-HPPD inhibitors by the in silico docking of compounds and model/template enzymes.