8JBW

Crystal structure of ZtHPPD-(+)-Usnic acid complex

Summary for 8JBW

• Entry DOI: 10.2210/pdb8jbw/pdb
• Descriptor: 4-hydroxyphenylpyruvate dioxygenase, COBALT (II) ION, (9bR)-2,6-diethanoyl-8,9b-dimethyl-3,7,9-tris(oxidanyl)dibenzofuran-1-one (3 entities in total)
• Functional Keywords: complex, inhibitor, oxidoreductase
• Biological source: Zymoseptoria tritici
• Total number of polymer chains: 1
• Total formula weight: 47194.56

Authors

Lin, H.-Y.,Dong, J.,Yang, G.-F. (deposition date: 2023-05-09, release date: 2024-04-03, Last modification date: 2024-11-13)

Primary citation

Yu, X.H.,Dong, J.,Fan, C.P.,Chen, M.X.,Li, M.,Zheng, B.F.,Hu, Y.F.,Lin, H.Y.,Yang, G.F.
Discovery and Development of 4-Hydroxyphenylpyruvate Dioxygenase as a Novel Crop Fungicide Target.
J.Agric.Food Chem., 71:19396-19407, 2023

PubMed Abstract: Plant pathogenic fungi pose a significant threat to crop yields and quality, and the emergence of fungicide resistance has further exacerbated the problem in agriculture. Therefore, there is an urgent need for efficient and environmentally friendly fungicides. In this study, we investigated the antifungal activity of (+)-Usnic acid and its inhibitory effect on crop pathogenic fungal 4-hydroxyphenylpyruvate dioxygenases (HPPDs) and determined the structure of HPPD (HPPD)-(+)-Usnic acid complex. Thus, the antifungal target of (+)-Usnic acid and its inhibitory basis toward HPPD were uncovered. Additionally, we discovered a potential lead fungicide possessing a novel scaffold that displayed remarkable antifungal activities. Furthermore, our molecular docking analysis revealed the unique binding mode of this compound with HPPD, explaining its high inhibitory effect. We concluded that HPPD represents a promising target for the control of phytopathogenic fungi, and the new compound serves as a novel starting point for the development of fungicides and dual-purpose pesticides.

PubMed: 38035573
DOI: 10.1021/acs.jafc.3c05260

Experimental method

X-RAY DIFFRACTION (2.65 Å)