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Improved homology m...
Improved homology model of cyclohexanone monooxygenase from Acinetobacter calcoaceticus based on multiple templates
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- Bermúdez, Eduardo (författare)
- Universidad de la Republica, URY
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- Ventura, Oscar N. (författare)
- Göteborgs Universitet
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- Eriksson, Leif A, 1964 (författare)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi och molekylärbiologi,Department of Chemistry and Molecular Biology
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- Saenz Mendez, Patricia (författare)
- Universidad de la Republica, URY
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(creator_code:org_t)
- Elsevier BV, 2014
- 2014
- Engelska.
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Ingår i: Computational biology and chemistry. - : Elsevier BV. - 1476-9271 .- 1476-928X. ; 49, s. 14-22
- Relaterad länk:
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https://gup.ub.gu.se...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- A new homology model of cyclohexanone monooxygenase (CHMO) from Acinetobacter calcoaceticus is derived based on multiple templates, and in particular the crystal structure of CHMO from Rhodococcus sp. The derived model was fully evaluated, showing that the quality of the new structure was improved over previous models. Critically, the nicotinamide cofactor is included in the model for the first time. Analysis of several molecular dynamics snapshots of intermediates in the enzymatic mechanism led to a description of key residues for cofactor binding and intermediate stabilization during the reaction, in particular Arg327 and the well known conserved motif (FxGxxxHxxxW) in Baeyer-Villiger monooxygenases, in excellent agreement with known experimental and computational data. © 2014 Elsevier Ltd.
Ämnesord
- NATURVETENSKAP -- Biologi -- Biokemi och molekylärbiologi (hsv//swe)
- NATURAL SCIENCES -- Biological Sciences -- Biochemistry and Molecular Biology (hsv//eng)
- NATURVETENSKAP -- Data- och informationsvetenskap -- Bioinformatik (hsv//swe)
- NATURAL SCIENCES -- Computer and Information Sciences -- Bioinformatics (hsv//eng)
Nyckelord
- Acinetobacter calcoaceticus
- Baeyer-Villiger reaction
- Cyclohexanone monooxygenase
- Enzymatic oxidation
- Homology models
- Acinetobacter calcoaceticus
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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