The high-valent compound of cytochrome P450: The nature of the Fe-S bond and the role of the thiolate ligand as an internal electron donor

François Ogliaro, Shimrit Cohen, Michael Filatov, Nathan Harris, Sason Shaik*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

84 Scopus citations

Abstract

The Fe(IV)-S bond of P450 iron oxene (1) has a small dissociation energy (6.3 kcal mol-1) and can vary its length with only a low energy cost, as a result of charge transfer from the ligand sulfur atom to porphyrin. P450 iron oxene is a redox mesomerism hybrid modulated by the Fe-S distance and the polarity of the environment.

Original languageEnglish
Pages (from-to)3851-3855
Number of pages5
JournalAngewandte Chemie - International Edition
Volume39
Issue number21
DOIs
StatePublished - 3 Nov 2000

Keywords

  • Charge transfer
  • Density functional calculations
  • Enzyme catalysis
  • Metalloenzymes

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