9WGC

Complex structure of AtHPPD with inhibitor YH201034

This is a non-PDB format compatible entry.

Summary for 9WGC

• Entry DOI: 10.2210/pdb9wgc/pdb
• Descriptor: 4-hydroxyphenylpyruvate dioxygenase, 3-(2-ethoxyethyl)-5-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-2-(trifluoromethyl)quinazolin-4-one, COBALT (II) ION, ... (4 entities in total)
• Functional Keywords: inhibitor, complex, oxidoreductase
• Biological source: Arabidopsis thaliana (thale cress)
• Total number of polymer chains: 1
• Total formula weight: 49371.16

Authors

Ying, R.-N.,Lin, H.-Y.,Yang, G.-F. (deposition date: 2025-08-23, release date: 2026-08-26)

Primary citation

Zhang, W.J.,Dong, Y.J.,Zhou, S.M.,Ying, R.N.,Cai, Z.M.,Zhao, J.,Wang, D.W.,Lin, H.Y.
Discovery of Triketone-Quinazolinone Hybrids as Novel 4-Hydroxyphenylpyruvate Dioxygenase Inhibitors.
J.Agric.Food Chem., 74:24185-24197, 2026

PubMed Abstract: 4-Hydroxyphenylpyruvate dioxygenase (HPPD, EC 1.13.11.27) is a promising target for new herbicide research. To develop new HPPD-inhibiting herbicides, we used a scaffold-hopping strategy by introducing a quinazolinone ring and combining it with the classic triketone pharmacophore, designing and synthesizing a series of novel HPPD inhibitors with a fused-ring architecture. The results showed that II-series of compounds exhibited excellent inhibitory activity against Arabidopsis thaliana (At) HPPD, with IC50 values 0.5- to 2.5-fold lower than those of mesotrione. Moreover, we obtained the crystal structure of AtHPPD-II-36 complex at a resolution of 1.8 Å. Importantly, II-36 exhibited high safety to wheat and outstanding herbicidal efficacy against Echinochloa crus-galli, Digitaria sanguinalis, and Bromus japonicus at a dosage of 30 g ai/ha. Our study provides a valuable example for designing novel HPPD inhibitors with enhanced herbicidal activity and improved crop selectivity.

PubMed: 42584132
DOI: 10.1021/acs.jafc.6c05378

Experimental method

X-RAY DIFFRACTION (1.8 Å)