Molecular Dynamics Analysis Reveals Structural Insights into Mechanism of Nicotine N-Demethylation Catalyzed by Tobacco Cytochrome P450 Mono-Oxygenase

Open Access

Peer-reviewed

Research Article

Shan Wang,

Affiliation Key Lab for Molecular Enzymology and Engineering of the Ministry of Education, Jilin University, Changchun, China
⨯
Shuo Yang,

Affiliation Key Lab for Molecular Enzymology and Engineering of the Ministry of Education, Jilin University, Changchun, China
⨯
Baiyi An,

Affiliation Key Lab for Molecular Enzymology and Engineering of the Ministry of Education, Jilin University, Changchun, China
⨯
Shichen Wang,

Affiliation Biotechnology Research Centre, Jilin Academy of Agricultural Sciences, Changchun, China
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Yuejia Yin,

Affiliation Biotechnology Research Centre, Jilin Academy of Agricultural Sciences, Changchun, China
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Yang Lu,

Affiliation Key Lab for Molecular Enzymology and Engineering of the Ministry of Education, Jilin University, Changchun, China
⨯
Ying Xu,

Affiliations Computational Systems Biology Laboratory, Department of Biochemistry and Molecular Biology, and Institute of Bioinformatics, University of Georgia, Athens, Georgia, United States of America, College of Computer Science and Technology, Jilin University, Changchun, China
⨯
Dongyun Hao

* E-mail: dyhao@cjaas.com

Affiliations Biotechnology Research Centre, Jilin Academy of Agricultural Sciences, Changchun, China, Key Lab for Molecular Enzymology and Engineering of the Ministry of Education, Jilin University, Changchun, China
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Nicotine
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Principal component analysis
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Biochemical simulations
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Molecular dynamics
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Crystal structure
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Amino acid analysis
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