Literature summary for 1.14.14.92 extracted from

Berne, S.; Podobnik, B.; Zupanec, N.; Novak, M.; Krasevec, N.; Turk, S.; Korosec, B.; Lah, L.; Suligoj, E.; Stojan, J.; Gobec, S.; Komel, R.
Virtual screening yields inhibitors of novel antifungal drug target, benzoate 4-monooxygenase (2012), J. Chem. Inf. Model., 52, 3053-3063.

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Crystallization (Commentary)

Crystallization (Comment)	Organism
molecular docking and 3D simulation of inhibition. Reaction mechanism assumes that the enzyme is membrane-bound and suggests that the hydrophobic ligands enter the active site through a channel, that is surrounded by numerous nonpolar residues including four prolines and is adjacent to the membrane-anchoring N-terminus	Curvularia lunata

Inhibitors

Inhibitors	Comment	Organism	Structure
2-phenylpyrimidine-5-carboxylic acid	second best inhibitor among hit compounds, good behaviour in the spectral binding assay but weak antifungal activity	Curvularia lunata
3-methyl-4-(1H-pyrrol-1-yl)benzoic acid	best inhibitor among hit compounds, best in the spectral binding assay and has second best antifungal activity	Curvularia lunata

Organism

Organism	UniProt	Comment	Textmining
Curvularia lunata	B8QM33	-	-

Synonyms

Synonyms	Comment	Organism
CYP53A15	-	Curvularia lunata

Ki Value [mM]

Ki Value [mM]	Ki Value maximum [mM]	Inhibitor	Comment	Organism	Structure
0.0017	-	3-methyl-4-(1H-pyrrol-1-yl)benzoic acid	pH 7.4, 22°C	Curvularia lunata
0.00181	-	2-phenylpyrimidine-5-carboxylic acid	pH 7.4, 22°C	Curvularia lunata

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Release 2023.1 (January 2023)