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Literature summary extracted from

  • Xia, Y.; Zhou, Y.; Carter, D.; McNeil, M.; Choi, W.; Halladay, J.; Berry, P.; Mao, W.; Hernandez, V.; O'Malley, T.; Korkegian, A.; Sunde, B.; Flint, L.; Woolhiser, L.; Scherman, M.; Gruppo, V.; Hastings, C.; Robertson, G.; Ioerger, T.; Sacchettini, J.
    Discovery of a cofactor-independent inhibitor of Mycobacterium tuberculosis InhA (2018), Life Sci. Alliance, 1, e201800025 .
    View publication on PubMedView publication on EuropePMC

Cloned(Commentary)

EC Number Cloned (Comment) Organism
1.3.1.9 expression in Escherichia coli BL-21 Mycobacterium tuberculosis
1.3.1.118 expression in Escherichia coli BL-21 Mycobacterium tuberculosis

Protein Variants

EC Number Protein Variants Comment Organism
1.3.1.9 D148G diazaborine-resistant mutant Mycobacterium tuberculosis
1.3.1.9 E219A diazaborine-resistant mutant Mycobacterium tuberculosis
1.3.1.9 E219G diazaborine-resistant mutant Mycobacterium tuberculosis
1.3.1.9 I16T diazaborine-resistant mutant Mycobacterium tuberculosis
1.3.1.9 I202T diazaborine-resistant mutant Mycobacterium tuberculosis
1.3.1.9 P151S diazaborine-resistant mutant Mycobacterium tuberculosis
1.3.1.9 R195L diazaborine-resistant mutant Mycobacterium tuberculosis
1.3.1.9 R195Q diazaborine-resistant mutant Mycobacterium tuberculosis
1.3.1.118 D148G diazaborine-resistant mutant Mycobacterium tuberculosis
1.3.1.118 E219A diazaborine-resistant mutant Mycobacterium tuberculosis
1.3.1.118 E219G diazaborine-resistant mutant Mycobacterium tuberculosis
1.3.1.118 I16T diazaborine-resistant mutant Mycobacterium tuberculosis
1.3.1.118 I202T diazaborine-resistant mutant Mycobacterium tuberculosis
1.3.1.118 P151S diazaborine-resistant mutant Mycobacterium tuberculosis
1.3.1.118 R195L diazaborine-resistant mutant Mycobacterium tuberculosis
1.3.1.118 R195Q diazaborine-resistant mutant Mycobacterium tuberculosis

Inhibitors

EC Number Inhibitors Comment Organism Structure
1.3.1.9 2-(ethanesulfonyl)-6-[2-[(E)-(hydroxyimino)methyl]-4-(trifluoromethyl)phenoxy]-2,3,1-benzodiazaborinin-1(2H)-ol
-
 Mycobacterium tuberculosis
1.3.1.9 2-(ethanesulfonyl)-7-[2-[(Z)-(hydroxyimino)methyl]-4-(trifluoromethyl)phenoxy]-2,3,1-benzodiazaborinin-1(2H)-ol diazaborine, in vitro bactericidal activity against replicating bacteria active against several drug-resistant clinical isolates. AN12855 binds to and inhibits the substrate-binding site of InhA in a cofactor-independent manner. It shows good drug exposure after i.v. and oral delivery, with 53% oral bioavailability. Delivered orally, AN12855 exhibits dose-dependent efficacy in both an acute and chronic murine model of tuberculosis infection. AN12855 is a promising candidate for the development of new antitubercular agents Mycobacterium tuberculosis
1.3.1.9 4-[[1-hydroxy-2-(methanesulfonyl)-1,2-dihydro-2,3,1-benzodiazaborinin-7-yl]oxy]benzonitrile
-
 Mycobacterium tuberculosis
1.3.1.9 5-[2-[(E)-(hydroxyimino)methyl]phenoxy]-2,1-benzoxaborol-1(3H)-ol
-
 Mycobacterium tuberculosis
1.3.1.9 6-[4-(trifluoromethyl)phenoxy]-2,1-benzoxaborol-1(3H)-ol
-
 Mycobacterium tuberculosis
1.3.1.9 7-[2-[(Z)-(hydroxyimino)methyl]-4-(trifluoromethyl)phenoxy]-2-(methanesulfonyl)-2,3,1-benzodiazaborinin-1(2H)-ol
-
 Mycobacterium tuberculosis
1.3.1.118 2-(ethanesulfonyl)-6-[2-[(E)-(hydroxyimino)methyl]-4-(trifluoromethyl)phenoxy]-2,3,1-benzodiazaborinin-1(2H)-ol
-
 Mycobacterium tuberculosis
1.3.1.118 2-(ethanesulfonyl)-7-[2-[(Z)-(hydroxyimino)methyl]-4-(trifluoromethyl)phenoxy]-2,3,1-benzodiazaborinin-1(2H)-ol diazaborine, in vitro bactericidal activity against replicating bacteria active against several drug-resistant clinical isolates. AN12855 binds to and inhibits the substrate-binding site of InhA in a cofactor-independent manner. It shows good drug exposure after i.v. and oral delivery, with 53% oral bioavailability. Delivered orally, AN12855 exhibits dose-dependent efficacy in both an acute and chronic murine model of tuberculosis infection. AN12855 is a promising candidate for the development of new antitubercular agents Mycobacterium tuberculosis
1.3.1.118 4-[[1-hydroxy-2-(methanesulfonyl)-1,2-dihydro-2,3,1-benzodiazaborinin-7-yl]oxy]benzonitrile
-
 Mycobacterium tuberculosis
1.3.1.118 5-[2-[(E)-(hydroxyimino)methyl]phenoxy]-2,1-benzoxaborol-1(3H)-ol
-
 Mycobacterium tuberculosis
1.3.1.118 6-[4-(trifluoromethyl)phenoxy]-2,1-benzoxaborol-1(3H)-ol
-
 Mycobacterium tuberculosis
1.3.1.118 7-[2-[(Z)-(hydroxyimino)methyl]-4-(trifluoromethyl)phenoxy]-2-(methanesulfonyl)-2,3,1-benzodiazaborinin-1(2H)-ol
-
 Mycobacterium tuberculosis

Organism

EC Number Organism UniProt Comment Textmining
1.3.1.9 Mycobacterium tuberculosis P9WGR1
-
-
1.3.1.9 Mycobacterium tuberculosis ATCC 25618 P9WGR1
-
-
1.3.1.118 Mycobacterium tuberculosis P9WGR1
-
-
1.3.1.118 Mycobacterium tuberculosis ATCC 25618 P9WGR1
-
-

Purification (Commentary)

EC Number Purification (Comment) Organism
1.3.1.9
-
 Mycobacterium tuberculosis
1.3.1.118
-
 Mycobacterium tuberculosis

Synonyms

EC Number Synonyms Comment Organism
1.3.1.9 InhA
-
 Mycobacterium tuberculosis
1.3.1.118 InhA
-
 Mycobacterium tuberculosis

IC50 Value

EC Number IC50 Value IC50 Value Maximum Comment Organism Inhibitor Structure
1.3.1.9 0.00003
-
 pH 6.8, 23°C Mycobacterium tuberculosis 2-(ethanesulfonyl)-7-[2-[(Z)-(hydroxyimino)methyl]-4-(trifluoromethyl)phenoxy]-2,3,1-benzodiazaborinin-1(2H)-ol
1.3.1.9 0.0004
-
 pH 6.8, 23°C Mycobacterium tuberculosis 7-[2-[(Z)-(hydroxyimino)methyl]-4-(trifluoromethyl)phenoxy]-2-(methanesulfonyl)-2,3,1-benzodiazaborinin-1(2H)-ol
1.3.1.9 0.0023
-
 pH 6.8, 23°C Mycobacterium tuberculosis 2-(ethanesulfonyl)-6-[2-[(E)-(hydroxyimino)methyl]-4-(trifluoromethyl)phenoxy]-2,3,1-benzodiazaborinin-1(2H)-ol
1.3.1.9 0.012
-
 pH 6.8, 23°C Mycobacterium tuberculosis 5-[2-[(E)-(hydroxyimino)methyl]phenoxy]-2,1-benzoxaborol-1(3H)-ol
1.3.1.9 0.044
-
 pH 6.8, 23°C Mycobacterium tuberculosis 6-[4-(trifluoromethyl)phenoxy]-2,1-benzoxaborol-1(3H)-ol
1.3.1.9 0.079
-
 pH 6.8, 23°C Mycobacterium tuberculosis 4-[[1-hydroxy-2-(methanesulfonyl)-1,2-dihydro-2,3,1-benzodiazaborinin-7-yl]oxy]benzonitrile
1.3.1.118 0.00003
-
 pH 6.8, 23°C Mycobacterium tuberculosis 2-(ethanesulfonyl)-7-[2-[(Z)-(hydroxyimino)methyl]-4-(trifluoromethyl)phenoxy]-2,3,1-benzodiazaborinin-1(2H)-ol
1.3.1.118 0.0004
-
 pH 6.8, 23°C Mycobacterium tuberculosis 7-[2-[(Z)-(hydroxyimino)methyl]-4-(trifluoromethyl)phenoxy]-2-(methanesulfonyl)-2,3,1-benzodiazaborinin-1(2H)-ol
1.3.1.118 0.0023
-
 pH 6.8, 23°C Mycobacterium tuberculosis 2-(ethanesulfonyl)-6-[2-[(E)-(hydroxyimino)methyl]-4-(trifluoromethyl)phenoxy]-2,3,1-benzodiazaborinin-1(2H)-ol
1.3.1.118 0.012
-
 pH 6.8, 23°C Mycobacterium tuberculosis 5-[2-[(E)-(hydroxyimino)methyl]phenoxy]-2,1-benzoxaborol-1(3H)-ol
1.3.1.118 0.044
-
 pH 6.8, 23°C Mycobacterium tuberculosis 6-[4-(trifluoromethyl)phenoxy]-2,1-benzoxaborol-1(3H)-ol
1.3.1.118 0.079
-
 pH 6.8, 23°C Mycobacterium tuberculosis 4-[[1-hydroxy-2-(methanesulfonyl)-1,2-dihydro-2,3,1-benzodiazaborinin-7-yl]oxy]benzonitrile