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Literature summary extracted from

  • Talukdar, A.; Morgunova, E.; Duan, J.; Meining, W.; Foloppe, N.; Nilsson, L.; Bacher, A.; Illarionov, B.; Fischer, M.; Ladenstein, R.; Cushman, M.
    Virtual screening, selection and development of a benzindolone structural scaffold for inhibition of lumazine synthase (2010), Bioorg. Med. Chem., 18, 3518-3534.
    View publication on PubMedView publication on EuropePMC

Crystallization (Commentary)

EC Number Crystallization (Comment) Organism
2.5.1.78 molecular modeling of binding of inhibitor 4-(6-chloro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)butyl dihydrogen phosphate to luminazine synthase. The main forces stabilizing the complex with the enzyme involve pi-pi stacking interactions with Trp27 and hydrogen bonding of the phosphates with Arg128, the backbone nitrogens of Gly85 and Gln86, and the side chain hydroxyl of Thr87 Mycobacterium tuberculosis

Inhibitors

EC Number Inhibitors Comment Organism Structure
2.5.1.78 2-(2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamido)acetic acid possible lead compound for inhibitor screening Mycobacterium tuberculosis
2.5.1.78 4-(2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamido)butyl dihydrogen phosphate mixed inhibition Mycobacterium tuberculosis
2.5.1.78 4-(6-chloro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)butyl dihydrogen phosphate molecular modeling of binding to luminazine synthase. The main forces stabilizing the complex with the enzyme involve pi-pi stacking interactions with Trp27 and hydrogen bonding of the phosphates with Arg128, the backbone nitrogens of Gly85 and Gln86, and the side chain hydroxyl of Thr87 Mycobacterium tuberculosis

Organism

EC Number Organism UniProt Comment Textmining
2.5.1.78 Mycobacterium tuberculosis
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Ki Value [mM]

EC Number Ki Value [mM] Ki Value maximum [mM] Inhibitor Comment Organism Structure
2.5.1.78 0.038
-
 4-(2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamido)butyl dihydrogen phosphate pH 7.0, 27°C Mycobacterium tuberculosis
2.5.1.78 0.07
-
 2-(2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamido)acetic acid pH 7.0, 27°C Mycobacterium tuberculosis