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  Structure and quantum chemical characterization of chloroperoxidase compound 0, a common reaction intermediate of diverse heme enzymes.

Kühnel, K., Derat, E., Derner, J., Shaik, S., & Schlichting, I. (2007). Structure and quantum chemical characterization of chloroperoxidase compound 0, a common reaction intermediate of diverse heme enzymes. Proceedings of the National Academy of Sciences of the United States of America, 104(1), 99-104. doi:10.1073/pnas.0606285103.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-0015-8AFF-8 Version Permalink: https://hdl.handle.net/11858/00-001M-0000-0028-814D-B
Genre: Journal Article

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http://www.pnas.org/content/104/1/99.full (Publisher version)
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 Creators:
Kühnel, K.1, Author           
Derat, E., Author
Derner, J., Author
Shaik, S., Author
Schlichting, I., Author
Affiliations:
1Research Group of Autophagy, MPI for Biophysical Chemistry, Max Planck Society, ou_1933285              

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 Abstract: We have determined the crystal structure of the chloroperoxidase (CPO) hydroperoxo reaction intermediate (CPO compound 0) at 1.75-Å resolution. The intermediate was generated through controlled photoreduction of the CPO oxygen complex during x-ray data collection, which was monitored by recording of the crystal absorption spectra. Initially, the peroxo-anion species was formed and then protonated to yield compound 0. Quantum chemical calculations indicate that the peroxo-anion species is not stable and collapses instantaneously to compound 0. Compound 0 is present in the ferric low-spin doublet ground state and is characterized by a long OGraphicO bond length of 1.5 Å and a FeGraphicO bond distance of 1.8 Å, which is also observed in the crystal structure.

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Language(s): eng - English
 Dates: 2006-12-262007-01-02
 Publication Status: Issued
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1073/pnas.0606285103
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Title: Proceedings of the National Academy of Sciences of the United States of America
Source Genre: Journal
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Publ. Info: National Academy of Sciences
Pages: - Volume / Issue: 104 (1) Sequence Number: - Start / End Page: 99 - 104 Identifier: ISSN: 0027-8424
CoNE: https://pure.mpg.de/cone/journals/resource/954925427230