8XLX

Complex structure of AtHPPD with LB600

This is a non-PDB format compatible entry.

Summary for 8XLX

• Entry DOI: 10.2210/pdb8xlx/pdb
• Descriptor: 4-hydroxyphenylpyruvate dioxygenase, (3~{R},4~{S},5~{R})-4-[2,4-bis(chloranyl)-3-phenylmethoxy-phenyl]carbonyl-1-ethyl-5-methyl-3-oxidanyl-pyrrolidin-2-one, COBALT (II) ION, ... (4 entities in total)
• Functional Keywords: inhibitor, complex, hppd, oxidoreductase
• Biological source: Arabidopsis thaliana (thale cress)
• Total number of polymer chains: 1
• Total formula weight: 46433.96

Authors

Yang, G.-F.,Lin, H.-Y.,Dong, J. (deposition date: 2023-12-26, release date: 2025-01-01, Last modification date: 2025-07-02)

Primary citation

Yang, R.,Li, B.,Dong, J.,Cai, Z.,Lin, H.,Wang, F.,Yang, G.
Reinforcement learning-based generative artificial intelligence for novel pesticide design.
J Adv Res, 2025

PubMed Abstract: Pesticides play a pivotal role in ensuring food security, and the development of green pesticides is an inevitable trend in global agricultural progress. Although deep learning-based generative models have revolutionized de novo drug design in pharmaceutical research, their application in pesticide research and development remains unexplored.

PubMed: 40032026
DOI: 10.1016/j.jare.2025.02.030

Experimental method

X-RAY DIFFRACTION (1.56 Å)