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TitleNovel insights into P450 BM3 interactions with FDA-approved antifungal azole drugs.
Journal, issue, pagesSci Rep, Vol. 9, Page 1577-1577, Year 2019
Publish dateJul 12, 2018 (structure data deposition date)
AuthorsJeffreys, L.N. / Poddar, H. / Golovanova, M. / Levy, C.W. / Girvan, H.M. / McLean, K.J. / Voice, M.W. / Leys, D. / Munro, A.W.
External linksSci Rep / PubMed:30733479
MethodsX-ray diffraction
Resolution1.734 - 2.08 Å
Structure data

PDB-6h1l:
Structure of the BM3 heme domain in complex with tioconazole
Method: X-RAY DIFFRACTION / Resolution: 1.968 Å

PDB-6h1o:
Structure of the BM3 heme domain in complex with voriconazole
Method: X-RAY DIFFRACTION / Resolution: 1.734 Å

PDB-6h1s:
Structure of the BM3 heme domain in complex with fluconazole
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-6h1t:
Structure of the BM3 heme domain in complex with clotrimazole
Method: X-RAY DIFFRACTION / Resolution: 2.08 Å

Chemicals

ChemComp-FJQ:
Tioconazole / medication, antifungal*YM

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

ChemComp-PO4:
PHOSPHATE ION

ChemComp-TLA:
L(+)-TARTARIC ACID

ChemComp-DIO:
1,4-DIETHYLENE DIOXIDE

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-HOH:
WATER

ChemComp-VOR:
Voriconazole / medication, antifungal*YM

ChemComp-GOL:
GLYCEROL

ChemComp-TPF:
2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL / medication, antifungal*YM

ChemComp-CL6:
1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE / medication, antifungal*YM

ChemComp-MPD:
(4S)-2-METHYL-2,4-PENTANEDIOL / precipitant*YM

ChemComp-MPO:
3[N-MORPHOLINO]PROPANE SULFONIC ACID / pH buffer*YM

ChemComp-PGE:
TRIETHYLENE GLYCOL

Source
  • bacillus megaterium (bacteria)
KeywordsOXIDOREDUCTASE / P450 / azole inhibitor / heme ligation / P450 BM3

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