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Literature summary for 2.2.1.1 extracted from

  • Obiol-Pardo, C.; Alcarraz-Vizan, G.; Cascante, M.; Rubio-Martinez, J.
    Diphenyl urea derivatives as inhibitors of transketolase: a structure-based virtual screening (2012), PLoS ONE, 7, e32276.
    View publication on PubMedView publication on EuropePMC

Crystallization (Commentary)

Crystallization (Comment) Organism
modeling of inhibitors 1-(3-chloro-2-methylphenyl)-3-(2-hydroxy-5-nitrophenyl)urea, 1-(5-hydroxynaphthalen-1-yl)-3-(2-methyl-5-nitrophenyl)urea, 1-(5-chloro-2-hydroxy-4-nitrophenyl)-3-phenylurea into enzyme structure model. the binding mode of the compounds involves interactions with the alpha helix sequence D200-G210 interfering likely with the enzyme dimerization Homo sapiens

Inhibitors

Inhibitors Comment Organism Structure
1-(3-chloro-2-methylphenyl)-3-(2-hydroxy-5-nitrophenyl)urea inhibitor designed to cover a hot spot in the dimerization interface of the homodimer of the enzyme Homo sapiens
1-(5-chloro-2-hydroxy-4-nitrophenyl)-3-phenylurea inhibitor designed to cover a hot spot in the dimerization interface of the homodimer of the enzyme Homo sapiens
1-(5-hydroxynaphthalen-1-yl)-3-(2-methyl-5-nitrophenyl)urea inhibitor designed to cover a hot spot in the dimerization interface of the homodimer of the enzyme Homo sapiens

Organism

Organism UniProt Comment Textmining
Homo sapiens P29401
-
-

IC50 Value

IC50 Value IC50 Value Maximum Comment Organism Inhibitor Structure
0.1
-
pH 7.6, 37°C Homo sapiens 1-(5-chloro-2-hydroxy-4-nitrophenyl)-3-phenylurea
0.15
-
pH 7.6, 37°C Homo sapiens 1-(5-hydroxynaphthalen-1-yl)-3-(2-methyl-5-nitrophenyl)urea
0.2
-
pH 7.6, 37°C Homo sapiens 1-(3-chloro-2-methylphenyl)-3-(2-hydroxy-5-nitrophenyl)urea