Structure, dynamics, and function of the monooxygenase P450 BM-3: insights from computer simulations studies

被引:20
|
作者
Roccatano, Danilo [1 ]
机构
[1] Jacobs Univ Bremen, Sch Sci & Engn, D-28759 Bremen, Germany
关键词
molecular dynamics simulations; protein electron transfer; cosolvent effects; protein domains; protein stability; MONONUCLEOTIDE-BINDING DOMAIN; BIOLOGICAL ELECTRON-TRANSFER; STEERED MOLECULAR-DYNAMICS; FLAVOCYTOCHROME P-450 BM3; FATTY-ACID HYDROXYLASE; BURIED ACTIVE-SITE; CYTOCHROME P450BM-3; LABORATORY EVOLUTION; BACILLUS-MEGATERIUM; ACCESS CHANNELS;
D O I
10.1088/0953-8984/27/27/273102
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
The monooxygenase P450 BM-3 is a NADPH-dependent fatty acid hydroxylase enzyme isolated from soil bacterium Bacillus megaterium. As a pivotal member of cytochrome P450 superfamily, it has been intensely studied for the comprehension of structure-dynamics-function relationships in this class of enzymes. In addition, due to its peculiar properties, it is also a promising enzyme for biochemical and biomedical applications. However, despite the efforts, the full understanding of the enzyme structure and dynamics is not yet achieved. Computational studies, particularly molecular dynamics (MD) simulations, have importantly contributed to this endeavor by providing new insights at an atomic level regarding the correlations between structure, dynamics, and function of the protein. This topical review summarizes computational studies based on MD simulations of the cytochrome P450 BM-3 and gives an outlook on future directions.
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页数:16
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