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Improved homology model of cyclohexanone monooxygenase from Acinetobacter calcoaceticus based on multiple templates

Journal article
Authors Eduardo Bermúdez
Oscar N. Ventura
Leif A Eriksson
Patricia Saenz-Méndez
Published in Computational biology and chemistry
Volume 49
Pages 14-22
ISSN 1476-9271
Publication year 2014
Published at Department of Chemistry and Molecular Biology
Pages 14-22
Language en
Keywords Acinetobacter calcoaceticus, Baeyer-Villiger reaction, Cyclohexanone monooxygenase, Enzymatic oxidation, Homology models
Subject categories Biochemistry and Molecular Biology


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.

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