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

Paper ID Volume ID Publish Year Pages File Format Full-Text
15072 1371 2014 9 PDF Available
Title
Improved homology model of cyclohexanone monooxygenase from Acinetobacter calcoaceticus based on multiple templates
Abstract

•We build an improved model of cyclohexanone monooxygenase from Acinetobacter sp.•The developed homology model includes the nicotinamide cofactor for the first time.•We examine the enzymatic mechanism describing key residues during the reaction.

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.

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Keywords
Acinetobacter calcoaceticus; Cyclohexanone monooxygenase; Homology models; Baeyer–Villiger reaction; Enzymatic oxidation
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Improved homology model of cyclohexanone monooxygenase from Acinetobacter calcoaceticus based on multiple templates
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Publisher
Database: Elsevier - ScienceDirect
Journal: Computational Biology and Chemistry - Volume 49, April 2014, Pages 14–22
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Bioengineering
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
Online Support
Any Questions? feel free to contact us