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TitleStructural Characterization and Ligand/Inhibitor Identification Provide Functional Insights into the Mycobacterium tuberculosis Cytochrome P450 CYP126A1.
Journal, issue, pagesJ. Biol. Chem., Vol. 292, Page 1310-1329, Year 2017
Publish dateJul 14, 2016 (structure data deposition date)
AuthorsChenge, J.T. / Duyet, L.V. / Swami, S. / McLean, K.J. / Kavanagh, M.E. / Coyne, A.G. / Rigby, S.E. / Cheesman, M.R. / Girvan, H.M. / Levy, C.W. ...Chenge, J.T. / Duyet, L.V. / Swami, S. / McLean, K.J. / Kavanagh, M.E. / Coyne, A.G. / Rigby, S.E. / Cheesman, M.R. / Girvan, H.M. / Levy, C.W. / Rupp, B. / von Kries, J.P. / Abell, C. / Leys, D. / Munro, A.W.
External linksJ. Biol. Chem. / PubMed:27932461
MethodsX-ray diffraction
Resolution1.58 - 1.95 Å
Structure data

PDB-5li6:
Crystal structure of Mycobacterium tuberculosis CYP126A1 in complex with N-isopropyl-N-((3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl)methyl)-2-(4-nitrophenyl)acetamide
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-5li7:
Crystal structure of Mycobacterium tuberculosis CYP126A1 in complex with 1-(3-(1H-imidazol-1-yl)propyl)-3-((3s,5s,7s)-adamantan-1-yl)urea
Method: X-RAY DIFFRACTION / Resolution: 1.58 Å

PDB-5li8:
Crystal structure of Mycobacterium tuberculosis CYP126A1 in complex with ketoconazole
Method: X-RAY DIFFRACTION / Resolution: 1.83 Å

PDB-5lie:
Crystal structure of Mycobacterium tuberculosis CYP126A1 in complex with imidazole
Method: X-RAY DIFFRACTION / Resolution: 1.799 Å

Chemicals

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

ChemComp-6XF:
~{N}-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)-~{N}-propan-2-yl-ethanamide

ChemComp-HOH:
WATER

ChemComp-6XD:
1-(1-adamantyl)-3-(3-imidazol-1-ylpropyl)urea

ChemComp-KKK:
1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine

ChemComp-IMD:
IMIDAZOLE

Source
  • mycobacterium tuberculosis (strain cdc 1551 / oshkosh) (bacteria)
  • mycobacterium tuberculosis (bacteria)
KeywordsOXIDOREDUCTASE / monoxygenase / cytochrome P450 / OXIDOREDUCATSE

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