Unprecedented Fe(IV) species in a diheme protein MauG: A quantum chemical investigation on the unusual Mössbauer spectroscopic properties

Journal of Physical Chemistry Letters

Volumn 1, Issue 19, 2010, Pages 2936-2939

  Ling, Yan ^a   Davidson, Victor L ^b   Zhang, Yong ^a,c  

^a The University of Southern Mississippi   (United States)

^b UNIVERSITY OF MISSISSIPPI MEDICAL CENTER   (United States)

^c Stevens Institute of Technology   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYTIC INTERMEDIATES; COMPOUND I; EXPERIMENTAL INVESTIGATIONS; HEME ENZYME; HEME PROTEINS; HYDROGEN BONDING INTERACTIONS; MOSSBAUER; NEW MECHANISMS; QUANTUM CHEMICAL INVESTIGATION; SPECTROSCOPIC PROPERTY; STRUCTURAL FEATURE;

HYDROGEN BONDS; PORPHYRINS;

PROTEINS;

EID: 77957905237     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz101159x     Document Type: Article

References (25)

1. Dawson, J. H. Probing Structure-Function Relations in Heme-Containing Oxygenases and Peroxidases Science 1988, 240, 433-439
2. Schlichting, I.; Berendzen, J.; Chu, K.; Stock, A. M.; Maves, S. A.; Benson, D. E.; Sweet, B. M.; Ringe, D.; Petsko, G. A.; Sligar, S. G. The Catalytic Pathway of Cytochrome P450cam at Atomic Resolution Science 2000, 287, 1615-1622
3. Shaik, S.; de Visser, S. P.; Kumar, D. One Oxidant, Many Pathways: A Theoretical Perspective of Monooxygenation Mechanisms by Cytochrome P450 enzymes J. Biol. Inorg. Chem. 2004, 9, 661-668
4. Debrunner, P. G. In Iron Porphyrins; Lever, A. B. P.; Gray, H. B., Eds.; VCH Publishers: New York, 1989; Vol. 3, pp 139 - 234.
5. Stone, K. L.; Hoffart, L. M.; Behan, R. K.; Krebs, C.; Green, M. T. Evidence for Two Ferryl Species in Chloroperoxidase Compound II J. Am. Chem. Soc. 2006, 128, 6147-6153
6. Behan, R. K.; Hoffart, L. M.; Stone, K. L.; Krebs, C.; Green, M. T. Evidence for Basic Ferryls in Cytochromes P450 J. Am. Chem. Soc. 2006, 128, 11471-11474
7. Garcia-Serres, R.; Davydov, R. M.; Matsui, T.; Ikeda-Saito, M.; Hoffman, B. M.; Huynh, B. H. Distinct Reaction Pathways Followed upon Reduction of Oxy-Heme Oxygenase and Oxy-Myoglobin as Characterized by Mössbauer Spectroscopy J. Am. Chem. Soc. 2007, 129, 1402-1412
8. Horner, O.; Mouesca, J. M.; Solari, P. L.; Orio, M.; Oddou, J. L.; Bonville, P.; Jouve, H. M. Spectroscopic Description of an Unusual Protonated Ferryl Species in the Catalase from Proteus mirabilis and Density Functional Theory Calculations on Related Models. Consequences for the Ferryl Protonation State in Catalase, Peroxidase and Chloroperoxidase J. Biol. Inorg. Chem. 2007, 12, 509-525
9. Rohde, J. U.; In, J. H.; Lim, M. H.; Brennessel, W. W.; Bukowski, M. R.; Stubna, A.; Munck, E.; Nam, W.; Que, L. Crystallographic and Spectroscopic Characterization of a Nonheme Fe(IV)=O Complex Science 2003, 299, 1037-1039
10. Wang, Y. T.; Graichen, M. E.; Liu, A. M.; Pearson, A. R.; Wilmot, C. M.; Davidson, V. L. MauG, a Novel Diheme Protein Required for Tryptophan Tryptophylquinone Biogenesis Biochemistry 2003, 42, 7318-7325
11. Wilmot, C. M.; Davidson, V. L. Uncovering Novel Biochemistry in the Mechanism of Tryptophan Tryptophylquinone Cofactor Biosynthesis Curr. Opin. Chem. Biol. 2009, 13, 469-474
12. Li, X. H.; Fu, R.; Lee, S. Y.; Krebs, C.; Davidson, V. L.; Liu, A. M. A Catalytic Di-Heme bis -Fe(IV) Intermediate, Alternative to an Fe(IV)=O Porphyrin Radical Proc. Natl. Acad. Sci. U.S.A. 2008, 105, 8597-8600
13. Han, W. G.; Liu, T. Q.; Lovell, T.; Noodleman, L. Active Site Structure of Class I Ribonucleotide Reductase Intermediate X: A Density Functional Theory Analysis of Structure, Energetics, and Spectroscopy J. Am. Chem. Soc. 2005, 127, 15778-15790
14. Lovell, T.; Han, W. G.; Liu, T. Q.; Noodleman, L. A Structural Model for the High-Valent Intermediate Q of Methane Monooxygenase from Broken-Symmetry Density Functional and Electrostatics Calculations J. Am. Chem. Soc. 2002, 124, 5890-5894
15. Sinnecker, S.; Svensen, N.; Barr, E. W.; Ye, S.; Bollinger, J. M.; Neese, F.; Krebs, C. Spectroscopic and Computational Evaluation of the Structure of the High-Spin Fe(IV)-oxo Intermediates in Taurine: α-Ketoglutarate Dioxygenase from Escherichia coli and its His99Ala Ligand Variant J. Am. Chem. Soc. 2007, 129, 6168-6179
16. Schoneboom, J. C.; Neese, F.; Thiel, W. Toward Identification of the Compound I Reactive Intermediate in Cytochrome P450 Chemistry: A QM/MM Study of its EPR and Mössbauer Parameters J. Am. Chem. Soc. 2005, 127, 5840-5853
17. 57Fe Isomer Shift in Mössbauer Spectra by Density Functional Theory Inorg. Chim. Acta 2002, 337, 181-192
18. Grodzicki, M.; Flint, H.; Winkler, H.; Walker, F. A.; Trautwein, A. X. Electronic Structure, Porphyrin Core Distortion, and Fluxional Behavior of Bis-Ligated Low-Spin Iron(II) Porphyrinates J. Phys. Chem. A 1997, 101, 4202-4207
19. IV=O Complex in Aqueous Solution: Synthesis and Spectroscopic and Computational Characterization Inorg. Chem. 2008, 47, 3669-3678
20. Zhang, Y.; Gossman, W.; Oldfield, E. A Density Functional Theory Investigation of Fe-N-O Bonding in Heme Proteins and Model Systems J. Am. Chem. Soc. 2003, 125, 16387-16396
21. Zhang, Y.; Oldfield, E. Cytochrome P450: An Investigation of the Mössbauer Spectra of a Reaction Intermediate and an Fe(IV)=O Model System J. Am. Chem. Soc. 2004, 126, 4470-4471
22. 7 (S = 3/2) System J. Am. Chem. Soc. 2004, 126, 9494-9495
23. Jensen, L. M. R.; Sanishvili, R.; Davidson, V. L.; Wilmot, C. M. In Crystallo Posttranslational Modification within a MauG/Pre-Methylamine Dehydrogenase Complex Science 2010, 327, 1392-1394
24. Ling, Y.; Zhang, Y. In Annual Reports in Computational Chemistry; Wheeler, R. A., Ed.; Elsevier: New York, 2010; Vol. 6, pp 65 - 77.
25. Groves, J. T.; Quinn, R. Q.; Mc Murry, T. J.; Nakamura, M.; Lang, G.; Boso, B. Preparation and Characterization of a Dialkoxyiron(IV) Porphyrin J. Am. Chem. Soc. 1985, 107, 354-360