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Literature summary extracted from

  • Batt, S.M.; Jabeen, T.; Bhowruth, V.; Quill, L.; Lund, P.A.; Eggeling, L.; Alderwick, L.J.; Fuetterer, K.; Besra, G.S.
    Structural basis of inhibition of Mycobacterium tuberculosis DprE1 by benzothiazinone inhibitors (2012), Proc. Natl. Acad. Sci. USA, 109, 11354-11359.
    View publication on PubMedView publication on EuropePMC

Cloned(Commentary)

EC Number Cloned (Comment) Organism
1.1.98.3 expression in Escherichia coli Mycobacterium tuberculosis

Crystallization (Commentary)

EC Number Crystallization (Comment) Organism
1.1.98.3 different crystal forms of ligand-free enzyme reveal considerable levels of structural flexibility of two surface loops that seem to govern accessibility of the active site. Structures of complexes with the benzothiazinone-derived nitroso derivative 3-nitroso-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide reveal that inhibitor binding includes a covalent link to conserved Cys387, and reveal a trifluoromethyl group as a second key determinant of interaction with the enzyme. A noncovalent complex is formed between the enzyme and 3-nitro-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide, which is structurally identical to 3-nitroso-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide except for an inert nitro group replacing the reactive nitroso group. Binding of benzothiazinone-class inhibitors to the enzyme is not strictly dependent on formation of the covalent link to Cys387 Mycobacterium tuberculosis

Inhibitors

EC Number Inhibitors Comment Organism Structure
1.1.98.3 3-nitro-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide forms a noncovalent complex with the enzyme Mycobacterium tuberculosis
1.1.98.3 3-nitroso-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide benzothiazinone-derived inhibitor, binding includes a covalent link to conserved Cys387, and trifluoromethyl group is a second key determinant of interaction with the enzyme Mycobacterium tuberculosis

Organism

EC Number Organism UniProt Comment Textmining
1.1.98.3 Mycobacterium tuberculosis P9WJF1
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1.1.98.3 Mycobacterium tuberculosis H37Rv P9WJF1
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