2012 Fiscal Year Final Research Report
Elucidation of the functional mechanism of ABC transporters using computer simulations
| Project Area | Water plays a key role in ATP hydrolysis and ATP-driven functions of proteins |
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| Project/Area Number |
20118006
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| Research Category |
Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
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| Allocation Type | Single-year Grants |
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| Review Section |
Complex systems
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| Research Institution | Tokyo Institute of Technology |
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Principal Investigator |
SAKURAI Minoru 東京工業大学, バイオ研究基盤支援総合センター, 教授 (50162342)
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| Co-Investigator(Kenkyū-buntansha) |
HARANO Yuichi 大阪大学, 蛋白質研究所, 特任准教授 (60456259)
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| Project Period (FY) |
2008 – 2012
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| Keywords | ABC トランスポータ / ATP / 水 / 水和自由エネルギー / 水和エントロピー / 水和エンタルピー / 蛋白質-リガンド結合自由エネルギー / ATP加水分解自由エネルギー |
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| Research Abstract |
We investigated the roles of water and ATP in the functional mechanism of ABC transporter and obtained the following conclusions: 1) the hydrolysis energies of ATP and its related compounds all converge to ~10 kcal/mol by the effect of hydration, 2) the main driving force of the protein-ligand complexation is the translational entropy of water (exclusion volume effect), 3) the binding-free energy of ATP can be converted to a power stroke like the dimerization of NBDs, 4) a long-range hydration force of enthalpic origin and the water-mediated attraction of entropic origin drive the NBD dimerization in ABC transporter.
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