Molecular dynamics simulation to rationalize regioselective hydroxylation of aromatic substrates by soluble methane monooxygenase.
Molecular dynamics simulation to rationalize regioselective hydroxylation of aromatic substrates by soluble methane monooxygenase.
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分子动力学模拟合理化可溶性甲烷单加氧酶对芳香族底物的区域选择性羟基化。
DOI：
10.1016/j.bmcl.2015.01.069
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发表时间：
2015
影响因子：
2.7
通讯作者：
Sigdel S
中科院分区：
文献类型：
--
作者：
Sigdel S
Soluble methane monooxygenase (sMMO) is a bacterial multicomponent enzyme that oxidizes a diverse range of substrates, including aromatic hydrocarbons. We have investigated enzyme–substrate interactions that govern oxidation regioselectivity at various sites of aromatic compounds using substrate docking and molecular dynamics (MD) simulations. Here, we studied the hydroxylation of toluene and ethyl benzene by two forms ofMethylosinustrichosporium OB3b (sMMO), that is, wild-type (WT) and two active site mutants (L110Y/G). The two substrates, toluene and ethyl benzene, were docked into the active site of the WT and the L110Y/G mutant models ofM. trichosporiumOB3b sMMO using the available X-ray structure (PDB id 1MHZ). The trends observed in the formation of the experimental product were highly correlated with the results obtained from the relatively short MD simulation. These results show that our approach could be an attractive computational tool to rationalize the prediction of product ratios and specificities.
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影响因子：
7.3
作者：
Tirado-Rives, Julian;Jorgensen, William L.
通讯作者：
Jorgensen, William L.
影响因子：
2.9
作者：
J. Pikus;J. Studts;K. McClay;R. Steffan;B. Fox
通讯作者：
J. Pikus;J. Studts;K. McClay;R. Steffan;B. Fox
DOI：
10.1111/febs.12872
发表时间：
2014-08
期刊：
The FEBS Journal
影响因子：
--
作者：
P. Prabhu;Thi-Ngoc-Thanh Doan;M. Tiwari;R. Singh;Sun Chang Kim;Myoung‐Ki Hong;Yun Chan Kang;Lin‐Woo Kang;Jung-Kul Lee
通讯作者：
P. Prabhu;Thi-Ngoc-Thanh Doan;M. Tiwari;R. Singh;Sun Chang Kim;Myoung‐Ki Hong;Yun Chan Kang;Lin‐Woo Kang;Jung-Kul Lee
保守甘氨酸在锌依赖性中链脱氢酶/还原酶超家族中的作用*
DOI：
10.1074/jbc.m111.335752
发表时间：
2012
期刊：
The Journal of Biological Chemistry
影响因子：
--
作者：
M. Tiwari;R. Singh;Ranjitha Singh;M. Jeya;Huimin Zhao;Jung
通讯作者：
Jung
通过活性位点工程改变甲苯4-单加氧酶以合成3-甲氧基儿茶酚、甲氧基氢醌和甲基氢醌
影响因子：
3.2
作者：
Y. Tao;A. Fishman;W. Bentley;T. Wood
通讯作者：
T. Wood