Insights into the structure of the active site of the O-2-tolerant membrane bound [NiFe] hydrogenase of R. eutropha H16 by molecular modelling

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dc.contributor.authorRippers, Yvonne
dc.contributor.authorUtesch, Tillmann
dc.contributor.authorHildebrandt, Peter
dc.contributor.authorZebger, Ingo
dc.contributor.authorMroginski, Maria Andrea
dc.date.accessioned2016-07-01T06:27:34Z
dc.date.available2016-07-01T06:27:34Z
dc.date.issued2011
dc.descriptionDieser Beitrag ist mit Zustimmung des Rechteinhabers aufgrund einer (DFG geförderten) Allianz- bzw. Nationallizenz frei zugänglich.de
dc.descriptionThis publication is with permission of the rights owner freely accessible due to an Alliance licence and a national licence (funded by the DFG, German Research Foundation) respectively.en
dc.description.abstractStructural models for the Ni-B state of the wild-type and C81S protein variant of the membrane-bound [NiFe] hydrogenase from Ralstonia eutrophaH16 were derived by applying the homology model technique combined with molecular simulations and a hybrid quantum mechanical/molecular mechanical approach. The active site structure was assessed by comparing calculated and experimental IR spectra, confirming the view that the active site structure is very similar to those of anaerobic standard hydrogenases. In addition, the data suggest the presence of a water molecule in the second coordination sphere of the active centre.en
dc.description.sponsorshipDFG, EXC 314, Unifying Concepts in Catalysisen
dc.identifier.eissn1463-9084
dc.identifier.issn1463-9076
dc.identifier.pmid21833416
dc.identifier.urihttps://depositonce.tu-berlin.de/handle/11303/5754
dc.identifier.urihttp://dx.doi.org/10.14279/depositonce-5374
dc.language.isoen
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/en
dc.subject.ddc540 Chemie und zugeordnete Wissenschaftende
dc.titleInsights into the structure of the active site of the O-2-tolerant membrane bound [NiFe] hydrogenase of R. eutropha H16 by molecular modellingen
dc.typeArticleen
dc.type.versionpublishedVersionen
dcterms.bibliographicCitation.doi10.1039/c1cp21045a
dcterms.bibliographicCitation.issue36
dcterms.bibliographicCitation.journaltitlePhysical chemistry, chemical physicsen
dcterms.bibliographicCitation.originalpublishernameRoyal Society of Chemistryde
dcterms.bibliographicCitation.originalpublisherplaceCambridgede
dcterms.bibliographicCitation.pageend16149
dcterms.bibliographicCitation.pagestart16146
dcterms.bibliographicCitation.volume13
tub.accessrights.dnbdomain
tub.affiliationFak. 2 Mathematik und Naturwissenschaften::Inst. Chemiede
tub.affiliation.facultyFak. 2 Mathematik und Naturwissenschaftende
tub.affiliation.instituteInst. Chemiede
tub.publisher.universityorinstitutionTechnische Universität Berlin

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