2015 Fiscal Year Final Research Report
Fragment molecular orbital studies for the carbohydrate-recognition of bio-molecules.
| Project/Area Number |
21700333
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Single-year Grants |
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| Research Field |
Bioinformatics/Life informatics
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| Research Institution | Tokai University |
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Principal Investigator |
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| Project Period (FY) |
2009-04-01 – 2016-03-31
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| Keywords | 分子軌道法 / 糖鎖 / 生体分子間相互作用 |
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| Outline of Final Research Achievements |
Antibodies are expected to be used as potential anticancer drugs. Recently, it is reported that recombinant antibody, 5A3 recognizes Man3. However, only amino acid sequences of 5A3 were already investigated.
In this study, fragment molecular orbital (FMO) calculations were performed to get insight into the mechanism of Man3-recognition of 5A3. Prior to the FMO calculations, 3D structures of the complex was investigated using induced-fit docking simulations between six structures of 5A3 and 141 conformers of Man3. Finally, amino acid residues of 5A3 contributing to Man3-recognition were proposed.
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| Free Research Field |
計算生命化学
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