Structural characterization of the nitrogenase molybdenum-iron protein with the substrate acetylene trapped near the active site

Keable, Stephen M.; Vertemara, Jacopo; Zadvornyy, Oleg A.; Eilers, Brian J.; Danyal, Karamatullah; Rasmussen, Andrew J.; De Gioia, Luca; Zampella, Giuseppe; Seefeldt, Lance C.; Peters, John W.

doi:10.1016/j.jinorgbio.2017.12.008

Title: Structural characterization of the nitrogenase molybdenum-iron protein with the substrate acetylene trapped near the active site

Authors:: Keable, Stephen M.; Vertemara, Jacopo; Zadvornyy, Oleg A.; Eilers, Brian J.; Danyal, Karamatullah; Rasmussen, Andrew J.; De Gioia, Luca; Zampella, Giuseppe; Seefeldt, Lance C.; Peters, John W.

Publication Date:: Thu Mar 01 00:00:00 EST 2018

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Biological and Environmental Research (BER)

OSTI Identifier:: 1548965

Grant/Contract Number:: AC02-76SF00515

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Inorganic Biochemistry

Additional Journal Information:: Journal Name: Journal of Inorganic Biochemistry Journal Volume: 180 Journal Issue: C; Journal ID: ISSN 0162-0134

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Citation Formats


                    Keable, Stephen M., Vertemara, Jacopo, Zadvornyy, Oleg A., Eilers, Brian J., Danyal, Karamatullah, Rasmussen, Andrew J., De Gioia, Luca, Zampella, Giuseppe, Seefeldt, Lance C., and Peters, John W. Structural characterization of the nitrogenase molybdenum-iron protein with the substrate acetylene trapped near the active site.  United States: N. p., 2018. 
Web.  doi:10.1016/j.jinorgbio.2017.12.008.

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                    Keable, Stephen M., Vertemara, Jacopo, Zadvornyy, Oleg A., Eilers, Brian J., Danyal, Karamatullah, Rasmussen, Andrew J., De Gioia, Luca, Zampella, Giuseppe, Seefeldt, Lance C., & Peters, John W. Structural characterization of the nitrogenase molybdenum-iron protein with the substrate acetylene trapped near the active site.  United States.  https://doi.org/10.1016/j.jinorgbio.2017.12.008

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                    Keable, Stephen M., Vertemara, Jacopo, Zadvornyy, Oleg A., Eilers, Brian J., Danyal, Karamatullah, Rasmussen, Andrew J., De Gioia, Luca, Zampella, Giuseppe, Seefeldt, Lance C., and Peters, John W. Thu .  
"Structural characterization of the nitrogenase molybdenum-iron protein with the substrate acetylene trapped near the active site".  United States.  https://doi.org/10.1016/j.jinorgbio.2017.12.008.

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@article{osti_1548965,

  title        = {Structural characterization of the nitrogenase molybdenum-iron protein with the substrate acetylene trapped near the active site},

  author       = {Keable, Stephen M. and Vertemara, Jacopo and Zadvornyy, Oleg A. and Eilers, Brian J. and Danyal, Karamatullah and Rasmussen, Andrew J. and De Gioia, Luca and Zampella, Giuseppe and Seefeldt, Lance C. and Peters, John W.},

  abstractNote = {},

  doi          = {10.1016/j.jinorgbio.2017.12.008},

  journal      = {Journal of Inorganic Biochemistry},

  number       = C,

  volume       = 180,

  place        = {United States},

  year         = {Thu Mar 01 00:00:00 EST 2018},

  month        = {Thu Mar 01 00:00:00 EST 2018}

}

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https://doi.org/10.1016/j.jinorgbio.2017.12.008

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Title: Structural characterization of the nitrogenase molybdenum-iron protein with the substrate acetylene trapped near the active site

Citation Formats

Calculation of UV/Vis Spectra in Solution journal, January 1996

Catalytic and Biophysical Properties of a Nitrogenase Apo-MoFe Protein Produced by a n ifB -Deletion Mutant of Azotobacter v inelandii † journal, September 1998

Property-optimized Gaussian basis sets for molecular response calculations journal, October 2010

Isolation and Characterization of an Acetylene-resistant Nitrogenase journal, April 2000

Refinement of Macromolecular Structures by the Maximum-Likelihood Method journal, May 1997

Nitrogenases journal, May 1991

Overview of the CCP 4 suite and current developments journal, March 2011

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density journal, January 1988

Nitrogenase MoFe-Protein at 1.16 A Resolution: A Central Ligand in the FeMo-Cofactor journal, September 2002

Insights into substrate binding at FeMo-cofactor in nitrogenase from the structure of an α-70Ile MoFe protein variant journal, April 2010

Effective approach for calculations of absolute stability of proteins using focused dielectric constants: Calculations of Absolute Stabilities of Proteins journal, May 2009

Conductor-like Screening Model for Real Solvents: A New Approach to the Quantitative Calculation of Solvation Phenomena journal, February 1995

Molecular Clusters of π-Systems: Theoretical Studies of Structures, Spectra, and Origin of Interaction Energies journal, November 2000

Mechanistic Features and Structure of the Nitrogenase α-Gln 195 MoFe Protein † , ‡ journal, February 2001

Features and development of Coot journal, March 2010

Crystallographic structure of the nitrogenase iron protein from Azotobacter vinelandii journal, September 1992

Mechanism of Mo-Dependent Nitrogenase journal, June 2009

Complete nucleotide sequence of the Azotobacter vinelandii nitrogenase structural gene cluster journal, January 1985

Electron transfer precedes ATP hydrolysis during nitrogenase catalysis journal, September 2013

Protein crystallization by capillary counterdiffusion for applied crystallographic structure determination journal, April 2003

Towards automated crystallographic structure refinement with phenix.refine journal, March 2012

Analysis of site-directed mutations in the α-and β-subunits of Klebsiella pneumoniae nitrogenase journal, September 1990

Entropic Cost of Protein−Ligand Binding and Its Dependence on the Entropy in Solution journal, April 2009

Electronic structure calculations on workstation computers: The program system turbomole journal, October 1989

Testing if the Interstitial Atom, X , of the Nitrogenase Molybdenum−Iron Cofactor Is N or C: ENDOR, ESEEM, and DFT Studies of the S = 3 / 2 Resting State in Multiple Environments journal, December 2007

Nitrogenase of Klebsiella pneumoniae: electron nuclear double resonance (ENDOR) studies on the substrate reduction site journal, January 1994

Characterization of an Intermediate in the Reduction of Acetylene by the Nitrogenase α-Gln 195 MoFe Protein by Q-band EPR and 13 C, 1 H ENDOR journal, June 2000

Accurate description of van der Waals complexes by density functional theory including empirical corrections journal, January 2004

Semiempirical GGA-type density functional constructed with a long-range dispersion correction journal, January 2006

Evidence for Interstitial Carbon in Nitrogenase FeMo Cofactor journal, November 2011

The Hydrogen Chemistry of the FeMo-co Active Site of Nitrogenase journal, August 2005

Alkyne substrate interaction within the nitrogenase MoFe protein journal, November 2007

Fully optimized contracted Gaussian basis sets for atoms Li to Kr journal, August 1992

Mechanism of Molybdenum Nitrogenase journal, January 1996

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors journal, October 1970

Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr journal, April 1994

XDS journal, January 2010

[20] Processing of X-ray diffraction data collected in oscillation mode book, January 1997

Interaction of Acetylene and Cyanide with the Resting State of Nitrogenase α-96-Substituted MoFe Proteins † journal, November 2001

Calculation of UV/Vis Spectra in Solution
journal, January 1996

Catalytic and Biophysical Properties of a Nitrogenase Apo-MoFe Protein Produced by a n ifB -Deletion Mutant of Azotobacter v inelandii ^†
journal, September 1998

Property-optimized Gaussian basis sets for molecular response calculations
journal, October 2010

Isolation and Characterization of an Acetylene-resistant Nitrogenase
journal, April 2000

Refinement of Macromolecular Structures by the Maximum-Likelihood Method
journal, May 1997

Nitrogenases
journal, May 1991

Overview of the CCP 4 suite and current developments
journal, March 2011

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
journal, January 1988

Nitrogenase MoFe-Protein at 1.16 A Resolution: A Central Ligand in the FeMo-Cofactor
journal, September 2002

Insights into substrate binding at FeMo-cofactor in nitrogenase from the structure of an α-70Ile MoFe protein variant
journal, April 2010

Effective approach for calculations of absolute stability of proteins using focused dielectric constants: Calculations of Absolute Stabilities of Proteins
journal, May 2009

Conductor-like Screening Model for Real Solvents: A New Approach to the Quantitative Calculation of Solvation Phenomena
journal, February 1995

Molecular Clusters of π-Systems: Theoretical Studies of Structures, Spectra, and Origin of Interaction Energies
journal, November 2000

Mechanistic Features and Structure of the Nitrogenase α-Gln ¹⁹⁵ MoFe Protein ^† ^, ^‡
journal, February 2001

Features and development of Coot
journal, March 2010

Crystallographic structure of the nitrogenase iron protein from Azotobacter vinelandii
journal, September 1992

Mechanism of Mo-Dependent Nitrogenase
journal, June 2009

Complete nucleotide sequence of the Azotobacter vinelandii nitrogenase structural gene cluster
journal, January 1985

Electron transfer precedes ATP hydrolysis during nitrogenase catalysis
journal, September 2013

Protein crystallization by capillary counterdiffusion for applied crystallographic structure determination
journal, April 2003

Towards automated crystallographic structure refinement with phenix.refine
journal, March 2012

Analysis of site-directed mutations in the α-and β-subunits of Klebsiella pneumoniae nitrogenase
journal, September 1990

Entropic Cost of Protein−Ligand Binding and Its Dependence on the Entropy in Solution
journal, April 2009

Electronic structure calculations on workstation computers: The program system turbomole
journal, October 1989

Testing if the Interstitial Atom, X , of the Nitrogenase Molybdenum−Iron Cofactor Is N or C: ENDOR, ESEEM, and DFT Studies of the S = ³ / ₂ Resting State in Multiple Environments
journal, December 2007

Nitrogenase of Klebsiella pneumoniae: electron nuclear double resonance (ENDOR) studies on the substrate reduction site
journal, January 1994

Characterization of an Intermediate in the Reduction of Acetylene by the Nitrogenase α-Gln ¹⁹⁵ MoFe Protein by Q-band EPR and ¹³ C, ¹ H ENDOR
journal, June 2000

Accurate description of van der Waals complexes by density functional theory including empirical corrections
journal, January 2004

Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006

Evidence for Interstitial Carbon in Nitrogenase FeMo Cofactor
journal, November 2011

The Hydrogen Chemistry of the FeMo-co Active Site of Nitrogenase
journal, August 2005

Alkyne substrate interaction within the nitrogenase MoFe protein
journal, November 2007

Fully optimized contracted Gaussian basis sets for atoms Li to Kr
journal, August 1992

Mechanism of Molybdenum Nitrogenase
journal, January 1996

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
journal, October 1970

Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr
journal, April 1994

XDS
journal, January 2010

[20] Processing of X-ray diffraction data collected in oscillation mode
book, January 1997

Interaction of Acetylene and Cyanide with the Resting State of Nitrogenase α-96-Substituted MoFe Proteins ^†
journal, November 2001