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dc.contributor.author
Cerqueira, Nuno M. F. S. A.
dc.contributor.author
Fernandes, Pedro A.
dc.contributor.author
González, Pablo Javier
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dc.contributor.author
Moura, José J. G.
dc.contributor.author
Ramos, Maria J.
dc.date.available
2016-07-14T20:36:14Z
dc.date.issued
2013-09
dc.identifier.citation
Cerqueira, Nuno M. F. S. A.; Fernandes, Pedro A.; González, Pablo Javier; Moura, José J. G.; Ramos, Maria J.; The Sulfur Shift: An Activation Mechanism for Periplasmic Nitrate Reductase and Formate Dehydrogenase; American Chemical Society; Inorganic Chemistry; 52; 19; 9-2013; 10766-10772
dc.identifier.issn
0020-1669
dc.identifier.uri
http://hdl.handle.net/11336/6501
dc.description.abstract
A structural rearrangement known as sulfur shift occurs in some Mo-containing enzymes of the DMSO reductase family. This mechanism is characterized by the displacement of a coordinating cysteine thiol (or SeCys in Fdh) from the first to the second shell of the Mo-coordination sphere metal. The hexa-coordinated Mo ion found in the as-isolated state cannot bind directly any exogenous ligand (substrate or inhibitors), while the penta-coordinated ion, attained upon sulfur shift, has a free binding site for direct coordination of the substrate. This rearrangement provides an efficient mechanism to keep a constant coordination number throughout an entire catalytic pathway. This mechanism is very similar to the carboxylate shift observed in Zn-dependent enzymes, and it has been recently detected by experimental means. In the present paper, we calculated the geometries and energies involved in the sulfur-shift mechanism using QM-methods (M06/(6-311++G(3df,2pd),SDD)//B3LYP/(6-31G(d),SDD)). The results indicated that the sulfur-shift mechanism provides an efficient way to enable the metal ion for substrate coordination.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Molybdenum
dc.subject
Sulfur-Shift
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Nitrate Reductase
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Formate Dehydrogenase
dc.subject.classification
Biofísica
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dc.subject.classification
Ciencias Biológicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
The Sulfur Shift: An Activation Mechanism for Periplasmic Nitrate Reductase and Formate Dehydrogenase
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2016-07-06T15:45:58Z
dc.journal.volume
52
dc.journal.number
19
dc.journal.pagination
10766-10772
dc.journal.pais
Estados Unidos
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dc.journal.ciudad
Washington
dc.description.fil
Fil: Cerqueira, Nuno M. F. S. A.. Universidad de Porto; Portugal
dc.description.fil
Fil: Fernandes, Pedro A.. Universidad de Porto; Portugal
dc.description.fil
Fil: González, Pablo Javier. Universidade Nova de Lisboa. Faculdade de Ciencias e Tecnologia. Departamento de Química; Portugal. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe; Argentina
dc.description.fil
Fil: Moura, José J. G.. Universidade Nova de Lisboa. Faculdade de Ciencias e Tecnologia. Departamento de Química; Portugal
dc.description.fil
Fil: Ramos, Maria J.. Universidad de Porto; Portugal
dc.journal.title
Inorganic Chemistry
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/ic3028034
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info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/ic3028034
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/10.1021/ic3028034
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