<Article>Molecular Orbital Calculations Indicate the Hydrolytic Water of ATP Hydrolysis in the MgATP-Myosin Motor Domain Complex
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概要
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Molecular orbital calculations based on a semi-empirical method were applied to a model structure of MgATP and the part of the myosin motor domain (MMD) that surrounds MgATP. The model structure was made using X-ray structural data of the crystallized complex of the MMD binding ATP analog (MgADP・BeF_x・SlDc). Beryllium atom was replaced with phosphorus one and fluorine atoms with oxygen atoms. Hydrogen atoms were also added and their positions optimized because the positions of hydrogen atoms do not appear in X-ray images. Analyzing the electronic states of the model structure, we confirmed that H_2O (1181) is the hydrolytic water molecule for MgATP hydrolysis in the MMD.
- 日本医科大学の論文
- 1999-06-30
著者
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Kagawa Hiroshi
Physics Lab., Nippon Med. Sch.
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Kagawa Hiroshi
Physics Department Nippon Medical School
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Mori Kazuhide
Waseda Computational Science Consortium
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Kagawa Hiroshi
Physics Laboratory Nippon Medical School
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