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Structure paper

TitleDesign and Synthesis of Imidazole and Triazole Pyrazoles asMycobacterium TuberculosisCYP121A1 Inhibitors.
Journal, issue, pagesChemistryopen, Vol. 8, Page 995-1011, Year 2019
Publish dateApr 27, 2018 (structure data deposition date)
AuthorsKishk, S.M. / McLean, K.J. / Sood, S. / Smith, D. / Evans, J.W.D. / Helal, M.A. / Gomaa, M.S. / Salama, I. / Mostafa, S.M. / de Carvalho, L.P.S. ...Kishk, S.M. / McLean, K.J. / Sood, S. / Smith, D. / Evans, J.W.D. / Helal, M.A. / Gomaa, M.S. / Salama, I. / Mostafa, S.M. / de Carvalho, L.P.S. / Levy, C.W. / Munro, A.W. / Simons, C.
External linksChemistryopen / PubMed:31367508
MethodsX-ray diffraction
Resolution1.5 - 1.6 Å
Structure data

PDB-6geo:
Crystal structure of Mycobacterium tuberculosis cytochrome P450 CYP121A1 in complex with Triazole Pyrazole inhibitor 10j
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-6geq:
Crystal structure of Mycobacterium tuberculosis cytochrome P450 CYP121A1 in complex with Triazole Pyrazole inhibitor 14a
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

Chemicals

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

ChemComp-SO4:
SULFATE ION

ChemComp-EW2:
2-chloranyl-3-[4-(imidazol-1-ylmethyl)-1-phenyl-pyrazol-3-yl]-1~{H}-indole

ChemComp-HOH:
WATER

ChemComp-EW5:
1-phenyl-3-pyridin-4-yl-~{N}-(pyridin-4-ylmethyl)pyrazole-4-carboxamide

Source
  • mycobacterium tuberculosis (strain cdc 1551 / oshkosh) (bacteria)
KeywordsOXIDOREDUCTASE / Inhibitor complex P450 / ANTIBIOTIC

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