Literature summary for 1.13.11.27 extracted from

Fu, Y.; Liu, Y.X.; Yi, K.H.; Li, M.Q.; Li, J.Z.; Ye, F.
Quantitative structure activity relationship studies and molecular dynamics simulations of 2-(aryloxyacetyl)cyclohexane-1,3-diones derivatives as 4-hydroxyphenylpyruvate dioxygenase inhibitors (2019), Front. Chem., 7, 556 .

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Inhibitors

Inhibitors	Comment	Organism	Structure
3-hydroxy-2-(phenoxyacetyl)cyclohex-2-en-1-one	binding free energy -19.81 kcal/mol, residue groups including Val207, Leu244, His287, Ala289, Phe371, Glu373, Lys400, and Phe403 participate in the binding	Arabidopsis thaliana
3-hydroxy-5,5-dimethyl-2-(phenoxyacetyl)cyclohex-2-en-1-one	binding free energy -3.65 kcal/mol, residue groups including Val207, Leu244, Pro259, Asn261, His287, Phe360, and Phe403 participate in the binding	Arabidopsis thaliana
mesotrione	binding free energy -28.34 kcal/mol, residues Val207, Leu244, Leu347, Phe398, Gly399, Phe403, and Phe407 make the greatest contribution to the binding energy	Arabidopsis thaliana
additional information	in silico analization of 2-(aryloxyacetyl)cyclohexane-1,3-diones derivatives as valid HPPD inhibitors	Arabidopsis thaliana

Organism

Organism	UniProt	Comment	Textmining
Arabidopsis thaliana	P93836	-	-

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Release 2023.1 (January 2023)