2017 Fiscal Year Final Research Report
Providing a method for analyzing interaction between biomolecules having multiple recognition mechanisms
| Project/Area Number |
15K00406
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Life / Health / Medical informatics
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| Research Institution | Kitasato University |
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Principal Investigator |
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| Project Period (FY) |
2015-04-01 – 2018-03-31
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| Keywords | 生体分子シミュレーション / 抗体 / 糖鎖 / 分子間相互作用 / ヒト免疫不全ウィルス |
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| Outline of Final Research Achievements |
This study aims to provide a method for elucidating ligand binding of a biomolecule having multiple recognition mechanisms. Neutralizing antibodies 2G12 and PGT have shown to bind directly to the Human immunodeficiency virus-1 envelope glycoprotein via glycans on the glycoprotein. A model focused on the water molecules inside biomolecules was applied to glycan-antibody complexes and properly depicted the interaction between glycans and the antibody. Details of the interaction between the PGT128 antibody and the glycoprotein were analyzed based on quantum chemical calculations and molecular dynamics simulations using the crystal structures of the PGT128-glycoprotein complex. Two glycans played significant roles in the antibody-glycoprotein binding. Glycan-glycan interactions were also contributed to the binding. The glycan binding specificities of PGT antibodies were also theoretically compared, and obtained interaction energies agreed well with the experimental results.
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| Free Research Field |
計算化学
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