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Structure paper

TitleDeterminants of the Inhibition of DprE1 and CYP2C9 by Antitubercular Thiophenes.
Journal, issue, pagesAngew. Chem. Int. Ed. Engl., Vol. 56, Page 13011-13015, Year 2017
Publish dateJul 8, 2017 (structure data deposition date)
AuthorsLiu, R. / Lyu, X. / Batt, S.M. / Hsu, M.H. / Harbut, M.B. / Vilcheze, C. / Cheng, B. / Ajayi, K. / Yang, B. / Yang, Y. ...Liu, R. / Lyu, X. / Batt, S.M. / Hsu, M.H. / Harbut, M.B. / Vilcheze, C. / Cheng, B. / Ajayi, K. / Yang, B. / Yang, Y. / Guo, H. / Lin, C. / Gan, F. / Wang, C. / Franzblau, S.G. / Jacobs, W.R. / Besra, G.S. / Johnson, E.F. / Petrassi, M. / Chatterjee, A.K. / Futterer, K. / Wang, F.
External linksAngew. Chem. Int. Ed. Engl. / PubMed:28815830
MethodsX-ray diffraction
Resolution2.001 - 2.35 Å
Structure data

PDB-5oel:
Mycobacterium tuberculosis DprE1 mutant Y314C in complex with TCA1
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-5oep:
Mycobacterium tuberculosis DprE1 in complex with inhibitor TCA481
Method: X-RAY DIFFRACTION / Resolution: 2.35 Å

PDB-5oeq:
Mycobacterium tuberculosis DprE1 in complex with inhibitor TCA020
Method: X-RAY DIFFRACTION / Resolution: 2.25 Å

PDB-5w0c:
Cytochrome P450 (CYP) 2C9 TCA007 Inhibitor Complex
Method: X-RAY DIFFRACTION / Resolution: 2.001 Å

Chemicals

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

ChemComp-1W6:
ethyl ({2-[(1,3-benzothiazol-2-ylcarbonyl)amino]thiophen-3-yl}carbonyl)carbamate

ChemComp-HOH:
WATER

ChemComp-9T2:
ethyl ~{N}-[2-(1,3-benzothiazol-2-ylcarbonylamino)-5-fluoranyl-thiophen-3-yl]carbonylcarbamate

ChemComp-IMD:
IMIDAZOLE

ChemComp-P95:
~{N}-[3-(pyrimidin-2-ylcarbamoyl)thiophen-2-yl]-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

ChemComp-9W6:
ethyl {2-[([1,3]thiazolo[4,5-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl}carbamate

ChemComp-GOL:
GLYCEROL

Source
  • mycobacterium tuberculosis (strain cdc 1551 / oshkosh) (bacteria)
  • mycobacterium tuberculosis (strain atcc 25618 / h37rv) (bacteria)
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / FAD-containing oxidoreductase Decaprenylphosphoarabinose synthesis / OXIDOREDUCTASE/OXIDOREDUCTASE inhibitor / Inhibitor Complex / P450 Monooxygenase / Cytochrome P450 2C9 / CYP2C9 / OXIDOREDUCTASE-OXIDOREDUCTASE inhibitor complex

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