Hydride bridge in [NiFe]-hydrogenase observed by nuclear resonance vibrational spectroscopy
Abstract
The metabolism of many anaerobes relies on [NiFe]-hydrogenases, whose characterization when bound to substrates has proven non-trivial. Presented here is direct evidence for a hydride bridge in the active site of the 57Fe-labelled fully reduced Ni-R form of Desulfovibrio vulgaris Miyazaki F [NiFe]-hydrogenase. A unique ‘wagging’ mode involving H- motion perpendicular to the Ni(μ-H)57Fe plane was studied using 57Fe-specific nuclear resonance vibrational spectroscopy and density functional theory (DFT) calculations. On Ni(μ-D)57Fe deuteride substitution, this wagging causes a characteristic perturbation of Fe–CO/CN bands. Spectra have been interpreted by comparison with Ni(μ-H/D)57Fe enzyme mimics [(dppe)Ni(μ-pdt)(μ-H/D)57Fe(CO)3]+ and DFT calculations, which collectively indicate a low-spin Ni(II)(μ-H)Fe(II) core for Ni-R, with H- binding Ni more tightly than Fe. Lastly, the present methodology is also relevant to characterizing Fe–H moieties in other important natural and synthetic catalysts.
- Authors:
-
[3];
[5];
- Max Planck Inst. for Chemical Energy Conversion, Mulheim, (Germany)
- Univ. of California, Davis, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Univ. of Illinois, Urbana, IL (United States)
- Technical Univ. Berlin (Germany)
- Univ. of California, Davis, CA (United States)
- SPring-8/JASRI, Hyogo (Japan)
- RIKEN SPring-8, Hyogo (Japan)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Biological and Environmental Research (BER)
- OSTI Identifier:
- 1256036
- Grant/Contract Number:
- FG02-90ER14146
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Nature Communications
- Additional Journal Information:
- Journal Volume: 6; Journal ID: ISSN 2041-1723
- Publisher:
- Nature Publishing Group
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Ogata, Hideaki, Krämer, Tobias, Wang, Hongxin, Schilter, David, Pelmenschikov, Vladimir, van Gastel, Maurice, Neese, Frank, Rauchfuss, Thomas B., Gee, Leland B., Scott, Aubrey D., Yoda, Yoshitaka, Tanaka, Yoshihito, Lubitz, Wolfgang, and Cramer, Stephen P. Hydride bridge in [NiFe]-hydrogenase observed by nuclear resonance vibrational spectroscopy. United States: N. p., 2015.
Web. doi:10.1038/ncomms8890.
Ogata, Hideaki, Krämer, Tobias, Wang, Hongxin, Schilter, David, Pelmenschikov, Vladimir, van Gastel, Maurice, Neese, Frank, Rauchfuss, Thomas B., Gee, Leland B., Scott, Aubrey D., Yoda, Yoshitaka, Tanaka, Yoshihito, Lubitz, Wolfgang, & Cramer, Stephen P. Hydride bridge in [NiFe]-hydrogenase observed by nuclear resonance vibrational spectroscopy. United States. https://doi.org/10.1038/ncomms8890
Ogata, Hideaki, Krämer, Tobias, Wang, Hongxin, Schilter, David, Pelmenschikov, Vladimir, van Gastel, Maurice, Neese, Frank, Rauchfuss, Thomas B., Gee, Leland B., Scott, Aubrey D., Yoda, Yoshitaka, Tanaka, Yoshihito, Lubitz, Wolfgang, and Cramer, Stephen P. Mon .
"Hydride bridge in [NiFe]-hydrogenase observed by nuclear resonance vibrational spectroscopy". United States. https://doi.org/10.1038/ncomms8890. https://www.osti.gov/servlets/purl/1256036.
@article{osti_1256036,
title = {Hydride bridge in [NiFe]-hydrogenase observed by nuclear resonance vibrational spectroscopy},
author = {Ogata, Hideaki and Krämer, Tobias and Wang, Hongxin and Schilter, David and Pelmenschikov, Vladimir and van Gastel, Maurice and Neese, Frank and Rauchfuss, Thomas B. and Gee, Leland B. and Scott, Aubrey D. and Yoda, Yoshitaka and Tanaka, Yoshihito and Lubitz, Wolfgang and Cramer, Stephen P.},
abstractNote = {The metabolism of many anaerobes relies on [NiFe]-hydrogenases, whose characterization when bound to substrates has proven non-trivial. Presented here is direct evidence for a hydride bridge in the active site of the 57Fe-labelled fully reduced Ni-R form of Desulfovibrio vulgaris Miyazaki F [NiFe]-hydrogenase. A unique ‘wagging’ mode involving H- motion perpendicular to the Ni(μ-H)57Fe plane was studied using 57Fe-specific nuclear resonance vibrational spectroscopy and density functional theory (DFT) calculations. On Ni(μ-D)57Fe deuteride substitution, this wagging causes a characteristic perturbation of Fe–CO/CN bands. Spectra have been interpreted by comparison with Ni(μ-H/D)57Fe enzyme mimics [(dppe)Ni(μ-pdt)(μ-H/D)57Fe(CO)3]+ and DFT calculations, which collectively indicate a low-spin Ni(II)(μ-H)Fe(II) core for Ni-R, with H- binding Ni more tightly than Fe. Lastly, the present methodology is also relevant to characterizing Fe–H moieties in other important natural and synthetic catalysts.},
doi = {10.1038/ncomms8890},
journal = {Nature Communications},
number = ,
volume = 6,
place = {United States},
year = {Mon Aug 10 00:00:00 EDT 2015},
month = {Mon Aug 10 00:00:00 EDT 2015}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 79 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
The hydrogen economy: Its history
journal, February 2013
- Bockris, John O'. M.
- International Journal of Hydrogen Energy, Vol. 38, Issue 6
Fundamentals and electrochemical applications of [Ni–Fe]-uptake hydrogenases
journal, January 2013
- Jugder, Bat-Erdene; Welch, Jeffrey; Aguey-Zinsou, Kondo-Francois
- RSC Advances, Vol. 3, Issue 22
Recent progress in hydrogenase and its biotechnological application for viable hydrogen technology
journal, January 2013
- Kim, Jaoon Young Hwan; Cha, Hyung Joon
- Korean Journal of Chemical Engineering, Vol. 30, Issue 1
Biotechnological applications of hydrogenases
journal, August 2004
- Mertens, R.; Liese, A.
- Current Opinion in Biotechnology, Vol. 15, Issue 4
Hydrogenase enzymes: Recent structural studies and active site models
journal, August 2009
- Heinekey, D. Michael
- Journal of Organometallic Chemistry, Vol. 694, Issue 17
Structural and Functional Analogues of the Active Sites of the [Fe]-, [NiFe]-, and [FeFe]-Hydrogenases †
journal, June 2009
- Tard, Cédric; Pickett, Christopher J.
- Chemical Reviews, Vol. 109, Issue 6
Fast and efficient molecular electrocatalysts for H 2 production: Using hydrogenase enzymes as guides
journal, January 2011
- Yang, Jenny Y.; Bullock, R. Morris; DuBois, M. Rakowski
- MRS Bulletin, Vol. 36, Issue 1
Structure, function and biosynthesis of O2-tolerant hydrogenases
journal, January 2013
- Fritsch, Johannes; Lenz, Oliver; Friedrich, Bärbel
- Nature Reviews Microbiology, Vol. 11, Issue 2
Catalytic Hydrogen Oxidation: Dawn of a New Iron Age
journal, May 2013
- Simmons, Trevor R.; Artero, Vincent
- Angewandte Chemie International Edition, Vol. 52, Issue 24
Organometallic Catalysts for Use in a Fuel Cell
journal, January 2013
- Matsumoto, Takahiro; Kim, Kyoungmok; Nakai, Hidetaka
- ChemCatChem, Vol. 5, Issue 6
Principles of Sustained Enzymatic Hydrogen Oxidation in the Presence of Oxygen – The Crucial Influence of High Potential Fe–S Clusters in the Electron Relay of [NiFe]-Hydrogenases
journal, February 2013
- Evans, Rhiannon M.; Parkin, Alison; Roessler, Maxie M.
- Journal of the American Chemical Society, Vol. 135, Issue 7
Dynamic electrochemical experiments on hydrogenases
journal, May 2009
- Armstrong, Fraser A.
- Photosynthesis Research, Vol. 102, Issue 2-3
[NiFe] hydrogenases: A common active site for hydrogen metabolism under diverse conditions
journal, August 2013
- Shafaat, Hannah S.; Rüdiger, Olaf; Ogata, Hideaki
- Biochimica et Biophysica Acta (BBA) - Bioenergetics, Vol. 1827, Issue 8-9
Hyperthermostable and oxygen resistant hydrogenases from a hyperthermophilic bacterium Aquifex aeolicus: Physicochemical properties
journal, September 2006
- Guiral, M.; Tron, P.; Belle, V.
- International Journal of Hydrogen Energy, Vol. 31, Issue 11
Hydrogenases
journal, March 2014
- Lubitz, Wolfgang; Ogata, Hideaki; Rüdiger, Olaf
- Chemical Reviews, Vol. 114, Issue 8
[NiFe] hydrogenases: structural and spectroscopic studies of the reaction mechanism
journal, January 2009
- Ogata, Hideaki; Lubitz, Wolfgang; Higuchi, Yoshiki
- Dalton Transactions, Issue 37
Intermediates in the Catalytic Cycle of [NiFe] Hydrogenase: Functional Spectroscopy of the Active Site
journal, April 2010
- Pandelia, Maria-Eirini; Ogata, Hideaki; Lubitz, Wolfgang
- ChemPhysChem, Vol. 11, Issue 6
Nature and Electronic Structure of the Ni-X Dinuclear Center of Desulfovibrio gigas Hydrogenase. Implications for the Enzymatic Mechanism †
journal, June 1997
- Dole, François; Fournel, André; Magro, Valérie
- Biochemistry, Vol. 36, Issue 25
A theoretical study of spin states in Ni-S4 complexes and models of the [NiFe] hydrogenase active site
journal, September 2004
- Bruschi, Maurizio; De Gioia, Luca; Zampella, Giuseppe
- JBIC Journal of Biological Inorganic Chemistry, Vol. 9, Issue 7
An Autocatalytic Mechanism for NiFe-Hydrogenase: Reduction to Ni(I) Followed by Oxidative Addition
journal, February 2009
- Lill, Sten O. Nilsson; Siegbahn, Per E. M.
- Biochemistry, Vol. 48, Issue 5
DFT Investigation of H 2 Activation by [M(NHP n Pr 3 )(‘S3‘)] (M = Ni, Pd). Insight into Key Factors Relevant to the Design of Hydrogenase Functional Models
journal, September 2005
- Zampella, Giuseppe; Bruschi, Maurizio; Fantucci, Piercarlo
- Journal of the American Chemical Society, Vol. 127, Issue 38
A Hybrid Density Functional Theory/Molecular Mechanics Study of Nickel−Iron Hydrogenase: Investigation of the Active Site Redox States
journal, May 1999
- Amara, Patricia; Volbeda, Anne; Fontecilla-Camps, Juan Carlos
- Journal of the American Chemical Society, Vol. 121, Issue 18
Relativistic DFT calculation of the reaction cycle intermediates of [NiFe] hydrogenase: a contribution to understanding the enzymatic mechanism
journal, May 2004
- Stein, Matthias; Lubitz, Wolfgang
- Journal of Inorganic Biochemistry, Vol. 98, Issue 5
The mechanism of the Ni-Fe hydrogenases: a quantum chemical perspective
journal, April 2001
- Siegbahn, Per E. M.; Blomberg, Margareta R. A.; Wirstam née Pavlov, Maria
- JBIC Journal of Biological Inorganic Chemistry, Vol. 6, Issue 4
Theoretical Characterization of the Reaction Intermediates in a Model of the Nickel−Iron Hydrogenase of Desulfovibrio gigas
journal, April 1999
- Niu, Shuqiang; Thomson, Lisa M.; Hall, Michael B.
- Journal of the American Chemical Society, Vol. 121, Issue 16
Hydrogens detected by subatomic resolution protein crystallography in a [NiFe] hydrogenase
journal, January 2015
- Ogata, Hideaki; Nishikawa, Koji; Lubitz, Wolfgang
- Nature, Vol. 520, Issue 7548
A Functional [NiFe]Hydrogenase Mimic That Catalyzes Electron and Hydride Transfer from H2
journal, February 2013
- Ogo, S.; Ichikawa, K.; Kishima, T.
- Science, Vol. 339, Issue 6120
High-Spin Ni(II), a Surprisingly Good Structural Model for [NiFe] Hydrogenase
journal, January 2002
- Fan, Hua-Jun; Hall, Michael B.
- Journal of the American Chemical Society, Vol. 124, Issue 3
High level ab initio and DFT calculations of models of the catalytically active Ni–Fe hydrogenases
journal, January 2008
- Jayapal, Prabha; Robinson, David; Sundararajan, Mahesh
- Physical Chemistry Chemical Physics, Vol. 10, Issue 13
DFT investigations of models related to the active site of [NiFe] and [Fe] hydrogenases
journal, August 2005
- Bruschi, M.; Zampella, G.; Fantucci, P.
- Coordination Chemistry Reviews, Vol. 249, Issue 15-16
Protein induced singlet–triplet quasidegeneracy in the active site of [NiFe]-hydrogenase
journal, July 2013
- Yson, Renante L.; Gilgor, Jessica L.; Guberman, Benjamin A.
- Chemical Physics Letters, Vol. 577
Fe–H/D stretching and bending modes in nuclear resonant vibrational, Raman and infrared spectroscopies: Comparisons of density functional theory and experiment
journal, January 2011
- Pelmenschikov, Vladimir; Guo, Yisong; Wang, Hongxin
- Faraday Discuss., Vol. 148
The scattering of Mossbauer radiation by condensed matter
journal, June 1979
- Champeney, D. C.
- Reports on Progress in Physics, Vol. 42, Issue 6
Observation of Nuclear Resonant Scattering Accompanied by Phonon Excitation Using Synchrotron Radiation
journal, May 1995
- Seto, M.; Yoda, Y.; Kikuta, S.
- Physical Review Letters, Vol. 74, Issue 19
Nuclear resonant spectroscopy
journal, January 2004
- Sturhahn, Wolfgang
- Journal of Physics: Condensed Matter, Vol. 16, Issue 5
Phonon Density of States Measured by Inelastic Nuclear Resonant Scattering
journal, May 1995
- Sturhahn, W.; Toellner, T. S.; Alp, E. E.
- Physical Review Letters, Vol. 74, Issue 19
Observation of the FeCN and FeCO Vibrations in the Active Site of [NiFe] Hydrogenase by Nuclear Resonance Vibrational Spectroscopy
journal, November 2012
- Kamali, Saeed; Wang, Hongxin; Mitra, Devrani
- Angewandte Chemie International Edition, Vol. 52, Issue 2
Nuclear resonance vibrational spectroscopy reveals the FeS cluster composition and active site vibrational properties of an O 2 -tolerant NAD + -reducing [NiFe] hydrogenase
journal, January 2015
- Lauterbach, Lars; Wang, Hongxin; Horch, Marius
- Chemical Science, Vol. 6, Issue 2
Dynamics of Rhodobacter capsulatus [2Fe-2S] Ferredoxin VI and Aquifex aeolicus Ferredoxin 5 via Nuclear Resonance Vibrational Spectroscopy (NRVS) and Resonance Raman Spectroscopy †
journal, June 2008
- Xiao, Yuming; Tan, Ming-Liang; Ichiye, Toshiko
- Biochemistry, Vol. 47, Issue 25
Dynamics of the [4Fe-4S] Cluster in Pyrococcus furiosus D14C Ferredoxin via Nuclear Resonance Vibrational and Resonance Raman Spectroscopies, Force Field Simulations, and Density Functional Theory Calculations
journal, June 2011
- Mitra, Devrani; Pelmenschikov, Vladimir; Guo, Yisong
- Biochemistry, Vol. 50, Issue 23
Characterization of [4Fe-4S] Cluster Vibrations and Structure in Nitrogenase Fe Protein at Three Oxidation Levels via Combined NRVS, EXAFS, and DFT Analyses
journal, February 2013
- Mitra, Devrani; George, Simon J.; Guo, Yisong
- Journal of the American Chemical Society, Vol. 135, Issue 7
Nickel−Iron Dithiolato Hydrides Relevant to the [NiFe]-Hydrogenase Active Site
journal, May 2009
- Barton, Bryan E.; Whaley, C. Matthew; Rauchfuss, Thomas B.
- Journal of the American Chemical Society, Vol. 131, Issue 20
Hydride-Containing Models for the Active Site of the Nickel−Iron Hydrogenases
journal, October 2010
- Barton, Bryan E.; Rauchfuss, Thomas B.
- Journal of the American Chemical Society, Vol. 132, Issue 42
Key Hydride Vibrational Modes in [NiFe] Hydrogenase Model Compounds Studied by Resonance Raman Spectroscopy and Density Functional Calculations
journal, October 2012
- Shafaat, Hannah S.; Weber, Katharina; Petrenko, Taras
- Inorganic Chemistry, Vol. 51, Issue 21
CO Affinity and Bonding Properties of [FeFe] Hydrogenase Active Site Models. A DFT Study
journal, May 2010
- Bertini, Luca; Greco, Claudio; Bruschi, Maurizio
- Organometallics, Vol. 29, Issue 9
Sulfur Oxygenates of Biomimetics of the Diiron Subsite of the [FeFe]-Hydrogenase Active Site: Properties and Oxygen Damage Repair Possibilities
journal, June 2009
- Liu, Tianbiao; Li, Bin; Singleton, Michael L.
- Journal of the American Chemical Society, Vol. 131, Issue 23
Mixed-Valence Nickel–Iron Dithiolate Models of the [NiFe]-Hydrogenase Active Site
journal, January 2012
- Schilter, David; Nilges, Mark J.; Chakrabarti, Mrinmoy
- Inorganic Chemistry, Vol. 51, Issue 4
Redox and Structural Properties of Mixed-Valence Models for the Active Site of the [FeFe]-Hydrogenase: Progress and Challenges
journal, August 2008
- Justice, Aaron K.; De Gioia, Luca; Nilges, Mark J.
- Inorganic Chemistry, Vol. 47, Issue 16
Observation of Fe−H/D Modes by Nuclear Resonant Vibrational Spectroscopy
journal, March 2003
- Bergmann, Uwe; Sturhahn, Wolfgang; Linn,, Donald E.
- Journal of the American Chemical Society, Vol. 125, Issue 14
Resonance Raman Spectroscopy as a Tool to Monitor the Active Site of Hydrogenases
journal, April 2013
- Siebert, Elisabeth; Horch, Marius; Rippers, Yvonne
- Angewandte Chemie International Edition, Vol. 52, Issue 19
Characterization of a Genuine Iron(V)−Nitrido Species by Nuclear Resonant Vibrational Spectroscopy Coupled to Density Functional Calculations
journal, September 2007
- Petrenko, Taras; DeBeer George, Serena; Aliaga-Alcalde, Núria
- Journal of the American Chemical Society, Vol. 129, Issue 36
Predicting Nuclear Resonance Vibrational Spectra of [Fe(OEP)(NO)]
journal, December 2011
- Peng, Qian; Pavlik, Jeffrey W.; Scheidt, W. Robert
- Journal of Chemical Theory and Computation, Vol. 8, Issue 1
Elucidation of the Fe(iv)=O intermediate in the catalytic cycle of the halogenase SyrB2
journal, July 2013
- Wong, Shaun D.; Srnec, Martin; Matthews, Megan L.
- Nature, Vol. 499, Issue 7458
Nuclear resonance vibrational spectroscopic and computational study of high-valent diiron complexes relevant to enzyme intermediates
journal, April 2013
- Park, K.; Bell, C. B.; Liu, L. V.
- Proceedings of the National Academy of Sciences, Vol. 110, Issue 16
Comprehensive Fe–Ligand Vibration Identification in {FeNO} 6 Hemes
journal, December 2014
- Li, Jianfeng; Peng, Qian; Oliver, Allen G.
- Journal of the American Chemical Society, Vol. 136, Issue 52
H 2 Adsorption on 3d Transition Metal Clusters: A Combined Infrared Spectroscopy and Density Functional Study
journal, February 2008
- Swart, Ingmar; de Groot, Frank M. F.; Weckhuysen, Bert M.
- The Journal of Physical Chemistry A, Vol. 112, Issue 6
Fundamentals of H 2 Binding and Reactivity on Transition Metals Underlying Hydrogenase Function and H 2 Production and Storage
journal, October 2007
- Kubas, Gregory J.
- Chemical Reviews, Vol. 107, Issue 10
Mechanism of Nitrogen Fixation by Nitrogenase: The Next Stage
journal, January 2014
- Hoffman, Brian M.; Lukoyanov, Dmitriy; Yang, Zhi-Yong
- Chemical Reviews, Vol. 114, Issue 8
Activation Process of [NiFe] Hydrogenase Elucidated by High-Resolution X-Ray Analyses: Conversion of the Ready to the Unready State
journal, November 2005
- Ogata, Hideaki; Hirota, Shun; Nakahara, Asuka
- Structure, Vol. 13, Issue 11
Hydrogen as a fuel
journal, January 1983
- Wallace, J.; Ward, C.
- International Journal of Hydrogen Energy, Vol. 8, Issue 4
Fundamentals of H2 Binding and Reactivity on Transition Metals Underlying Hydrogenase Function and H2 Production and Storage
journal, December 2007
- Kubas, Gregory J.
- ChemInform, Vol. 38, Issue 50
Nuclear resonant spectroscopy
journal, August 2006
- Sturhahn, W.
- Geochimica et Cosmochimica Acta, Vol. 70, Issue 18
Nickel-Iron Hydrogenases: High-Resolution Crystallography Resolves the Hydride, but Not the Debate
journal, June 2015
- Schilter, David
- ChemBioChem, Vol. 16, Issue 12
A theoretical study of spin states in Ni-S4 complexes and models of the [NiFe] hydrogenase active site
journal, September 2004
- Bruschi, Maurizio; De Gioia, Luca; Zampella, Giuseppe
- JBIC Journal of Biological Inorganic Chemistry, Vol. 9, Issue 7
The mechanism of the Ni-Fe hydrogenases: a quantum chemical perspective
journal, April 2001
- Siegbahn, Per E. M.; Blomberg, Margareta R. A.; Wirstam née Pavlov, Maria
- JBIC Journal of Biological Inorganic Chemistry, Vol. 6, Issue 4
Dynamic electrochemical experiments on hydrogenases
journal, May 2009
- Armstrong, Fraser A.
- Photosynthesis Research, Vol. 102, Issue 2-3
[NiFe] hydrogenases: A common active site for hydrogen metabolism under diverse conditions
journal, August 2013
- Shafaat, Hannah S.; Rüdiger, Olaf; Ogata, Hideaki
- Biochimica et Biophysica Acta (BBA) - Bioenergetics, Vol. 1827, Issue 8-9
Biotechnological applications of hydrogenases
journal, August 2004
- Mertens, R.; Liese, A.
- Current Opinion in Biotechnology, Vol. 15, Issue 4
Hyperthermostable and oxygen resistant hydrogenases from a hyperthermophilic bacterium Aquifex aeolicus: Physicochemical properties
journal, September 2006
- Guiral, M.; Tron, P.; Belle, V.
- International Journal of Hydrogen Energy, Vol. 31, Issue 11
Siderocalin (Lcn 2) Also Binds Carboxymycobactins, Potentially Defending against Mycobacterial Infections through Iron Sequestration
journal, January 2005
- Holmes, Margaret A.; Paulsene, Wendy; Jide, Xu
- Structure, Vol. 13, Issue 1
Removal of the bridging ligand atom at the Ni–Fe active site of [NiFe] hydrogenase upon reduction with H2, as revealed by X-ray structure analysis at 1.4 Å resolution
journal, May 1999
- Higuchi, Yoshiki; Ogata, Hideaki; Miki, Kunio
- Structure, Vol. 7, Issue 5, p. 549-556
Dynamics of the [4Fe-4S] Cluster in Pyrococcus furiosus D14C Ferredoxin via Nuclear Resonance Vibrational and Resonance Raman Spectroscopies, Force Field Simulations, and Density Functional Theory Calculations
journal, June 2011
- Mitra, Devrani; Pelmenschikov, Vladimir; Guo, Yisong
- Biochemistry, Vol. 50, Issue 23
Dynamics of Rhodobacter capsulatus [2Fe-2S] Ferredoxin VI and Aquifex aeolicus Ferredoxin 5 via Nuclear Resonance Vibrational Spectroscopy (NRVS) and Resonance Raman Spectroscopy †
journal, June 2008
- Xiao, Yuming; Tan, Ming-Liang; Ichiye, Toshiko
- Biochemistry, Vol. 47, Issue 25
An Autocatalytic Mechanism for NiFe-Hydrogenase: Reduction to Ni(I) Followed by Oxidative Addition
journal, February 2009
- Lill, Sten O. Nilsson; Siegbahn, Per E. M.
- Biochemistry, Vol. 48, Issue 5
Nature and Electronic Structure of the Ni-X Dinuclear Center of Desulfovibrio gigas Hydrogenase. Implications for the Enzymatic Mechanism †
journal, June 1997
- Dole, François; Fournel, André; Magro, Valérie
- Biochemistry, Vol. 36, Issue 25
Fundamentals of H 2 Binding and Reactivity on Transition Metals Underlying Hydrogenase Function and H 2 Production and Storage
journal, October 2007
- Kubas, Gregory J.
- Chemical Reviews, Vol. 107, Issue 10
Hydrogenases
journal, March 2014
- Lubitz, Wolfgang; Ogata, Hideaki; Rüdiger, Olaf
- Chemical Reviews, Vol. 114, Issue 8
Mechanism of Nitrogen Fixation by Nitrogenase: The Next Stage
journal, January 2014
- Hoffman, Brian M.; Lukoyanov, Dmitriy; Yang, Zhi-Yong
- Chemical Reviews, Vol. 114, Issue 8
Mixed-Valence Nickel–Iron Dithiolate Models of the [NiFe]-Hydrogenase Active Site
journal, January 2012
- Schilter, David; Nilges, Mark J.; Chakrabarti, Mrinmoy
- Inorganic Chemistry, Vol. 51, Issue 4
Key Hydride Vibrational Modes in [NiFe] Hydrogenase Model Compounds Studied by Resonance Raman Spectroscopy and Density Functional Calculations
journal, October 2012
- Shafaat, Hannah S.; Weber, Katharina; Petrenko, Taras
- Inorganic Chemistry, Vol. 51, Issue 21
Redox and Structural Properties of Mixed-Valence Models for the Active Site of the [FeFe]-Hydrogenase: Progress and Challenges
journal, August 2008
- Justice, Aaron K.; De Gioia, Luca; Nilges, Mark J.
- Inorganic Chemistry, Vol. 47, Issue 16
High-Spin Ni(II), a Surprisingly Good Structural Model for [NiFe] Hydrogenase
journal, January 2002
- Fan, Hua-Jun; Hall, Michael B.
- Journal of the American Chemical Society, Vol. 124, Issue 3
DFT Investigation of H 2 Activation by [M(NHP n Pr 3 )(‘S3‘)] (M = Ni, Pd). Insight into Key Factors Relevant to the Design of Hydrogenase Functional Models
journal, September 2005
- Zampella, Giuseppe; Bruschi, Maurizio; Fantucci, Piercarlo
- Journal of the American Chemical Society, Vol. 127, Issue 38
Characterization of a Genuine Iron(V)−Nitrido Species by Nuclear Resonant Vibrational Spectroscopy Coupled to Density Functional Calculations
journal, September 2007
- Petrenko, Taras; DeBeer George, Serena; Aliaga-Alcalde, Núria
- Journal of the American Chemical Society, Vol. 129, Issue 36
Characterization of [4Fe-4S] Cluster Vibrations and Structure in Nitrogenase Fe Protein at Three Oxidation Levels via Combined NRVS, EXAFS, and DFT Analyses
journal, February 2013
- Mitra, Devrani; George, Simon J.; Guo, Yisong
- Journal of the American Chemical Society, Vol. 135, Issue 7
Comprehensive Fe–Ligand Vibration Identification in {FeNO} 6 Hemes
journal, December 2014
- Li, Jianfeng; Peng, Qian; Oliver, Allen G.
- Journal of the American Chemical Society, Vol. 136, Issue 52
Sulfur Oxygenates of Biomimetics of the Diiron Subsite of the [FeFe]-Hydrogenase Active Site: Properties and Oxygen Damage Repair Possibilities
journal, June 2009
- Liu, Tianbiao; Li, Bin; Singleton, Michael L.
- Journal of the American Chemical Society, Vol. 131, Issue 23
Nickel−Iron Dithiolato Hydrides Relevant to the [NiFe]-Hydrogenase Active Site
journal, May 2009
- Barton, Bryan E.; Whaley, C. Matthew; Rauchfuss, Thomas B.
- Journal of the American Chemical Society, Vol. 131, Issue 20
H 2 Adsorption on 3d Transition Metal Clusters: A Combined Infrared Spectroscopy and Density Functional Study
journal, February 2008
- Swart, Ingmar; de Groot, Frank M. F.; Weckhuysen, Bert M.
- The Journal of Physical Chemistry A, Vol. 112, Issue 6
High level ab initio and DFT calculations of models of the catalytically active Ni–Fe hydrogenases
journal, January 2008
- Jayapal, Prabha; Robinson, David; Sundararajan, Mahesh
- Physical Chemistry Chemical Physics, Vol. 10, Issue 13
[NiFe] hydrogenases: structural and spectroscopic studies of the reaction mechanism
journal, January 2009
- Ogata, Hideaki; Lubitz, Wolfgang; Higuchi, Yoshiki
- Dalton Transactions, Issue 37
Synthesis and vibrational spectroscopy of 57 Fe-labeled models of [NiFe] hydrogenase: first direct observation of a nickel–iron interaction
journal, January 2014
- Schilter, David; Pelmenschikov, Vladimir; Wang, Hongxin
- Chem. Commun., Vol. 50, Issue 88
Nuclear resonance vibrational spectroscopic and computational study of high-valent diiron complexes relevant to enzyme intermediates
journal, April 2013
- Park, K.; Bell, C. B.; Liu, L. V.
- Proceedings of the National Academy of Sciences, Vol. 110, Issue 16
Nuclear resonant spectroscopy
journal, January 2004
- Sturhahn, Wolfgang
- Journal of Physics: Condensed Matter, Vol. 16, Issue 5
Works referencing / citing this record:
Computational Insights into the Reaction Mechanisms of Nickel-Catalyzed Hydrofunctionalizations and Nickel-Dependent Enzymes
journal, March 2018
- Zhang, Tonghuan; Zhang, Xiaoyong; Chung, Lung Wa
- Asian Journal of Organic Chemistry, Vol. 7, Issue 3
High-Frequency Fe-H Vibrations in a Bridging Hydride Complex Characterized by NRVS and DFT
journal, June 2018
- Pelmenschikov, Vladimir; Gee, Leland B.; Wang, Hongxin
- Angewandte Chemie, Vol. 130, Issue 30
Nitrosylation of Nitric-Oxide-Sensing Regulatory Proteins Containing [4Fe-4S] Clusters Gives Rise to Multiple Iron-Nitrosyl Complexes
journal, October 2016
- Serrano, Pauline N.; Wang, Hongxin; Crack, Jason C.
- Angewandte Chemie International Edition, Vol. 55, Issue 47
Mechanism of hydrogen activation by [NiFe] hydrogenases
journal, November 2015
- Evans, Rhiannon M.; Brooke, Emily J.; Wehlin, Sara A. M.
- Nature Chemical Biology, Vol. 12, Issue 1
Vibrational dynamics (IR, Raman, NRVS) and a DFT study of a new antitumor tetranuclearstannoxane cluster, Sn( iv )-oxo-{di-o-vanillin} dimethyl dichloride
journal, January 2016
- Arjmand, F.; Sharma, S.; Usman, M.
- Physical Chemistry Chemical Physics, Vol. 18, Issue 27
Comprehensive reaction mechanisms at and near the Ni–Fe active sites of [NiFe] hydrogenases
journal, January 2018
- Tai, Hulin; Higuchi, Yoshiki; Hirota, Shun
- Dalton Transactions, Vol. 47, Issue 13
Coumarin centered copper( ii ) complex with appended-imidazole as cancer chemotherapeutic agents against lung cancer: molecular insight via DFT-based vibrational analysis
journal, January 2017
- Usman, Mohammad; Zaki, Mehvash; Khan, Rais Ahmad
- RSC Advances, Vol. 7, Issue 57
Edwardsiella tarda Sip2: A Serum-Induced Protein That Is Essential to Serum Survival, Acid Resistance, Intracellular Replication, and Host Infection
journal, May 2018
- Li, Mo-fei; Sun, Li
- Frontiers in Microbiology, Vol. 9
Nitrosylation of Nitric-Oxide-Sensing Regulatory Proteins Containing [4Fe-4S] Clusters Gives Rise to Multiple Iron-Nitrosyl Complexes
journal, October 2016
- Serrano, Pauline N.; Wang, Hongxin; Crack, Jason C.
- Angewandte Chemie, Vol. 128, Issue 47
High-Frequency Fe-H Vibrations in a Bridging Hydride Complex Characterized by NRVS and DFT
journal, June 2018
- Pelmenschikov, Vladimir; Gee, Leland B.; Wang, Hongxin
- Angewandte Chemie International Edition, Vol. 57, Issue 30
Nitrosylation of Nitric-Oxide-Sensing Regulatory Proteins Containing [4Fe-4S] Clusters Gives Rise to Multiple Iron-Nitrosyl Complexes
journal, October 2016
- Serrano, Pauline N.; Wang, Hongxin; Crack, Jason C.
- Angewandte Chemie, Vol. 128, Issue 47
What Can Be Learned from Nuclear Resonance Vibrational Spectroscopy: Vibrational Dynamics and Hemes
journal, September 2017
- Scheidt, W. Robert; Li, Jianfeng; Sage, J. Timothy
- Chemical Reviews, Vol. 117, Issue 19
QM/MM Investigation of the Role of a Second Coordination Shell Arginine in [NiFe]-Hydrogenases
journal, May 2018
- Escorcia, Andrés M.; Stein, Matthias
- Frontiers in Chemistry, Vol. 6
Edwardsiella tarda Sip2: A Serum-Induced Protein That Is Essential to Serum Survival, Acid Resistance, Intracellular Replication, and Host Infection
journal, May 2018
- Li, Mo-fei; Sun, Li
- Frontiers in Microbiology, Vol. 9