Characterizing the Intermediates Compound I and II in the Cytochrome P450 Catalytic Cycle with Nonlinear X‐ray Spectroscopy: A Simulation Study

Zhang, Yu; Biggs, Jason D.; Mukamel, Shaul

doi:10.1002/cphc.201500064

Title: Characterizing the Intermediates Compound I and II in the Cytochrome P450 Catalytic Cycle with Nonlinear X‐ray Spectroscopy: A Simulation Study

Journal Article · Tue Apr 14 00:00:00 EDT 2015 · ChemPhysChem

DOI:https://doi.org/10.1002/cphc.201500064· OSTI ID:1400919

Zhang, Yu; Biggs, Jason D.; Mukamel, Shaul

Abstract Cytochrome P450 enzymes are an important family of biocatalysts that oxidize chemically inert CH bonds. There are many unresolved questions regarding the catalytic reaction intermediates, in particular P450 Compound I (Cpd‐I) and II (Cpd‐II). By using simple molecular models, we simulate various X‐ray spectroscopy signals, including X‐ray absorption near‐edge structure (XANES), resonant inelastic X‐ray scattering (RIXS), and stimulated X‐ray Raman spectroscopy (SXRS) of the low‐ and high‐spin states of Cpd‐I and II. Characteristic peak patterns are presented and connected to the corresponding electronic structures. These X‐ray spectroscopy techniques are complementary to more conventional infrared and optical spectroscopy and they help to elucidate the evolving electronic structures of transient species along the reaction path.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: DE‐FG02‐04ER15571

OSTI ID:: 1400919

Journal Information:: ChemPhysChem, Journal Name: ChemPhysChem Vol. 16 Journal Issue: 9; ISSN 1439-4235

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: Germany

Language:: English

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Cited by: 4 works

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