The effect of heme environment on the hydrogen abstraction reaction of camphor in P450cam catalysis: A QM/MM study

Ahmet Altun, Victor Guallar, Richard A. Friesner, Sason Shaik, Walter Thiel

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96 Scopus citations

Abstract

The discrepancies between the published QM/MM studies (Schöneboom, J. C.; Cohen, S.; Lin, H.; Shaik, S.; Thiel, W. J. Am. Chem. Soc. 2004, 126, 4017; Guallar, V.; Friesner, R. A. J. Am. Chem. Soc. 2004, 126, 8501) on H-abstraction of camphor in P450cam have largely been resolved. The crystallographic water molecule 903 situated near the oxo atom of Compound I acts as a catalyst for H-abstraction, lowering the barrier by about 4 kcal/mol. Spin density at the A-propionate side chain of heme can occur in the case of incomplete screening but has no major effect on the computed barrier.

Original languageEnglish
Pages (from-to)3924-3925
Number of pages2
JournalJournal of the American Chemical Society
Volume128
Issue number12
DOIs
StatePublished - 29 Mar 2006

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