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TitleNovel insight into the reaction of nitro, nitroso and hydroxylamino benzothiazinones and of benzoxacinones with Mycobacterium tuberculosis DprE1.
Journal, issue, pagesSci Rep, Vol. 8, Page 13473-13473, Year 2018
Publish dateAug 21, 2018 (structure data deposition date)
AuthorsRichter, A. / Rudolph, I. / Mollmann, U. / Voigt, K. / Chung, C.W. / Singh, O.M.P. / Rees, M. / Mendoza-Losana, A. / Bates, R. / Ballell, L. ...Richter, A. / Rudolph, I. / Mollmann, U. / Voigt, K. / Chung, C.W. / Singh, O.M.P. / Rees, M. / Mendoza-Losana, A. / Bates, R. / Ballell, L. / Batt, S. / Veerapen, N. / Futterer, K. / Besra, G. / Imming, P. / Argyrou, A.
External linksSci Rep / PubMed:30194385
MethodsX-ray diffraction
Resolution2.05 - 2.47 Å
Structure data

PDB-6hez:
M tuberculosis DprE1 in complex with BTZ043
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-6hf0:
M. tuberculosis DprE1 covalently bound to a nitrobenzoxacinone.
Method: X-RAY DIFFRACTION / Resolution: 2.384 Å

PDB-6hf3:
M tuberculosis DprE1 in complex with a covalently bound nitrobenzothiazinone
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-6hfv:
Mycobacterium tuberculosis DprE1 in complex with CMP2
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

PDB-6hfw:
Mycobacterium tuberculosis DprE1 in complex with CMP1
Method: X-RAY DIFFRACTION / Resolution: 2.47 Å

Chemicals

ChemComp-0SK:
8-(hydroxyamino)-2-[(2S)-2-methyl-1,4-dioxa-8-azaspiro[4.5]dec-8-yl]-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one

ChemComp-FAD:
FLAVIN-ADENINE DINUCLEOTIDE / FAD*YM

ChemComp-IMD:
IMIDAZOLE

ChemComp-HOH:
WATER

ChemComp-G1H:
2-[(2~{S},6~{R})-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one

ChemComp-26J:
2-(4-(cyclohexylmethyl)piperazin-1-yl)-8-nitro-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one, bound form

ChemComp-G1T:
8-(oxidanylamino)-2-piperidin-1-yl-6-(trifluoromethyl)-1,3-benzothiazin-4-one

Source
  • mycobacterium tuberculosis (bacteria)
  • mycobacterium tuberculosis (strain atcc 25618 / h37rv) (bacteria)
KeywordsFLAVOPROTEIN / oxidation-reduction process / isomerase / arabinan biosynthetic process / OXIDOREDUCTASE / OXIDOREDUCTASE INHIBITOR

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