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TitleNovel Aryl Substituted Pyrazoles as Small Molecule Inhibitors of Cytochrome P450 CYP121A1: Synthesis and Antimycobacterial Evaluation.
Journal, issue, pagesJ. Med. Chem., Vol. 60, Page 10257-10267, Year 2017
Publish dateMay 29, 2017 (structure data deposition date)
AuthorsTaban, I.M. / Elshihawy, H.E.A.E. / Torun, B. / Zucchini, B. / Williamson, C.J. / Altuwairigi, D. / Ngu, A.S.T. / McLean, K.J. / Levy, C.W. / Sood, S. ...Taban, I.M. / Elshihawy, H.E.A.E. / Torun, B. / Zucchini, B. / Williamson, C.J. / Altuwairigi, D. / Ngu, A.S.T. / McLean, K.J. / Levy, C.W. / Sood, S. / Marino, L.B. / Munro, A.W. / de Carvalho, L.P.S. / Simons, C.
External linksJ. Med. Chem. / PubMed:29185746
MethodsX-ray diffraction
Resolution1.345 - 1.64 Å
Structure data

PDB-5o4k:
Crystal structure of P450 CYP121 in complex with compound 6b.
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-5o4l:
Crystal structure of P450 CYP121 in complex with compound 6a.
Method: X-RAY DIFFRACTION / Resolution: 1.64 Å

PDB-5op9:
The crystal structure of P450 CYP121 in complex with lead compound 7e
Method: X-RAY DIFFRACTION / Resolution: 1.455 Å

PDB-5opa:
The crystal structure of P450 CYP121 in complex with lead compound 7b
Method: X-RAY DIFFRACTION / Resolution: 1.345 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

ChemComp-9KE:
1-[(4-chlorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-one

ChemComp-HOH:
WATER

ChemComp-9KB:
1-[(4-fluorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-one

ChemComp-BZ6:
4-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)-1-phenyl-pyrazole

ChemComp-A2W:
3-(4-fluorophenyl)-4-(imidazol-1-ylmethyl)-1-phenyl-pyrazole

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

Source
  • mycobacterium tuberculosis cdc1551 (bacteria)
  • mycobacterium tuberculosis (bacteria)
  • mycobacterium tuberculosis (strain cdc 1551 / oshkosh) (bacteria)
KeywordsOXIDOREDUCTASE / Cytochrome P450 Redox Inhibitor / Cytochrome P450 Inhibitor complex

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