Revisiting the catalytic mechanism of Mo–Cu carbon monoxide dehydrogenase using QM/MM and DFT calculations

Kai Xu; Hajime Hirao

doi:10.1039/c8cp00858b

Revisiting the catalytic mechanism of Mo–Cu carbon monoxide dehydrogenase using QM/MM and DFT calculations

Physical Chemistry Chemical Physics ◽

10.1039/c8cp00858b ◽

2018 ◽

Vol 20 (28) ◽

pp. 18938-18948 ◽

Cited By ~ 7

Author(s):

Kai Xu ◽

Hajime Hirao

Keyword(s):

Carbon Monoxide ◽

Dft Calculations ◽

Co Oxidation ◽

Catalytic Mechanism ◽

Carbon Monoxide Dehydrogenase

QM/MM and DFT calculations show that CO2is released easily after CO oxidation in Mo–Cu carbon monoxide dehydrogenase.

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Orbital contributions to CO oxidation in Mo–Cu carbon monoxide dehydrogenase

Chemical Communications ◽

10.1039/c3cc47705c ◽

2014 ◽

Vol 50 (9) ◽

pp. 1104-1106 ◽

Cited By ~ 18

Author(s):

Benjamin W. Stein ◽

Martin L. Kirk

Keyword(s):

Carbon Monoxide ◽

Co Oxidation ◽

Carbon Monoxide Dehydrogenase

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Mechanism of CO oxidation by carbon monoxide dehydrogenase from Clostridium thermoaceticum and its inhibition by anions

Biochemistry ◽

10.1021/bi00024a012 ◽

1995 ◽

Vol 34 (24) ◽

pp. 7879-7888 ◽

Cited By ~ 29

Author(s):

Javier Seravalli ◽

Manoj Kumar ◽

Wei-Ping Lu ◽

Stephen W. Ragsdale

Keyword(s):

Carbon Monoxide ◽

Co Oxidation ◽

Carbon Monoxide Dehydrogenase ◽

Clostridium Thermoaceticum

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Freeze-quench resonance Raman spectroscopic evidence for an Fe-CO adduct during acetyl-CoA synthesis and Ni involvement in CO oxidation by carbon monoxide dehydrogenase from Clostridium thermoaceticum

Journal of the American Chemical Society ◽

10.1021/ja00114a032 ◽

1995 ◽

Vol 117 (9) ◽

pp. 2653-2654 ◽

Cited By ~ 10

Author(s):

Di Qiu ◽

Manoj Kumar ◽

Stephen W. Ragsdale ◽

Thomas G. Spiro

Keyword(s):

Carbon Monoxide ◽

Co Oxidation ◽

Resonance Raman ◽

Carbon Monoxide Dehydrogenase ◽

Clostridium Thermoaceticum ◽

Acetyl Coa ◽

Spectroscopic Evidence ◽

Raman Spectroscopic ◽

Acetyl Coa Synthesis

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Spectroscopic States of the CO Oxidation/CO2Reduction Active Site of Carbon Monoxide Dehydrogenase and Mechanistic Implications†

Biochemistry ◽

10.1021/bi952902w ◽

1996 ◽

Vol 35 (25) ◽

pp. 8371-8380 ◽

Cited By ~ 33

Author(s):

Mark E. Anderson ◽

Paul A. Lindahl

Keyword(s):

Carbon Monoxide ◽

Co Oxidation ◽

Active Site ◽

Carbon Monoxide Dehydrogenase

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Freeze-Quench Resonance Raman Spectroscopic Evidence for an Fe−CO Adduct during Acetyl-CoA Synthesis and Ni Involvement in CO Oxidation by Carbon Monoxide Dehydrogenase fromClostridium thermoaceticumJ.Am.Chem.Soc.1995,117, 2653−2654

Journal of the American Chemical Society ◽

10.1021/ja9754214 ◽

1997 ◽

Vol 119 (45) ◽

pp. 11134-11135 ◽

Cited By ~ 1

Author(s):

Di Qiu ◽

Manoj Kumar ◽

Stephen W. Ragsdale ◽

Thomas G. Spiro

Keyword(s):

Carbon Monoxide ◽

Co Oxidation ◽

Resonance Raman ◽

Carbon Monoxide Dehydrogenase ◽

Acetyl Coa ◽

Spectroscopic Evidence ◽

Raman Spectroscopic ◽

Acetyl Coa Synthesis

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Faculty Opinions recommendation of Crystal structure of a carbon monoxide dehydrogenase reveals a [Ni-4Fe-5S] cluster.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.1000745.5652 ◽

2001 ◽

Author(s):

Tracy Palmer

Keyword(s):

Crystal Structure ◽

Carbon Monoxide ◽

Carbon Monoxide Dehydrogenase

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Faculty Opinions recommendation of A Ni-Fe-Cu center in a bifunctional carbon monoxide dehydrogenase/acetyl-CoA synthase.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.1010023.144457 ◽

2002 ◽

Author(s):

Wolfgang Buckel

Keyword(s):

Carbon Monoxide ◽

Carbon Monoxide Dehydrogenase ◽

Acetyl Coa

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Faculty Opinions recommendation of Inactivation of acetyl-CoA synthase/carbon monoxide dehydrogenase by copper.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.1014843.195580 ◽

2003 ◽

Author(s):

Bruce Averill

Keyword(s):

Carbon Monoxide ◽

Carbon Monoxide Dehydrogenase ◽

Acetyl Coa

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Faculty Opinions recommendation of Inactivation of acetyl-CoA synthase/carbon monoxide dehydrogenase by copper.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.1014843.194902 ◽

2003 ◽

Author(s):

Mark Nelson

Keyword(s):

Carbon Monoxide ◽

Carbon Monoxide Dehydrogenase ◽

Acetyl Coa

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Faculty Opinions recommendation of Evolutionary history of carbon monoxide dehydrogenase/acetyl-CoA synthase, one of the oldest enzymatic complexes.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.732542593.793554368 ◽

2018 ◽

Author(s):

Frank Robb

Keyword(s):

Carbon Monoxide ◽

Evolutionary History ◽

Carbon Monoxide Dehydrogenase ◽

Acetyl Coa ◽

History Of

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