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Structure paper

TitleDiscovery of a regioselectivity switch in nitrating P450s guided by molecular dynamics simulations and Markov models.
Journal, issue, pagesNat. Chem., Vol. 8, Page 419-425, Year 2016
Publish dateAug 6, 2015 (structure data deposition date)
AuthorsDodani, S.C. / Kiss, G. / Cahn, J.K. / Su, Y. / Pande, V.S. / Arnold, F.H.
External linksNat. Chem. / PubMed:27102675
MethodsX-ray diffraction
Resolution1.45 - 1.51 Å
Structure data

PDB-5d3u:
Crystal structure of the 5-selective H176F mutant of Cytochrome TxtE
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-5d40:
Crystal structure of the 5-selective H176Y mutant of Cytochrome TxtE
Method: X-RAY DIFFRACTION / Resolution: 1.51 Å

Chemicals

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

ChemComp-TRP:
TRYPTOPHAN

ChemComp-GOL:
GLYCEROL

ChemComp-CL:
Unknown entry

ChemComp-HOH:
WATER

Source
  • streptomyces scabies (strain 87.22) (bacteria)
KeywordsOXIDOREDUCTASE / cytochrome / p450 / heme / regioselectivity / F/G loop

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