Development of a new docking method using the hypothetical hydratedligand which take account of bridging water molecules
| Project/Area Number |
22590042
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Physical pharmacy
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| Research Institution | Kitasato University |
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Principal Investigator |
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| Project Period (FY) |
2010 – 2012
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| Project Status |
Completed (Fiscal Year 2012)
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| Budget Amount *help |
¥3,510,000 (Direct Cost: ¥2,700,000、Indirect Cost: ¥810,000)
Fiscal Year 2012: ¥390,000 (Direct Cost: ¥300,000、Indirect Cost: ¥90,000)
Fiscal Year 2011: ¥390,000 (Direct Cost: ¥300,000、Indirect Cost: ¥90,000)
Fiscal Year 2010: ¥2,730,000 (Direct Cost: ¥2,100,000、Indirect Cost: ¥630,000)
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| Keywords | ドッキング / リガンド / 結晶水 / 酵素 / 蛋白質 / 水素結合 / 相互作用 / 複合体 |
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| Research Abstract |
In protein-ligand docking methods, the interaction of the target protein with the ligand molecule through water is rarely considered. In the formation of protein-ligand complex, however, there are some cases that water molecules play a significant role in stabilizing the protein-ligand interactions by hydrogen-bond bridging between the protein and the ligand. In this study, we devise the easy-to-use docking approach using the hypothetical hydrated ligand which take account of water molecules involving in recognition of the ligand by the protein and stabilizing the protein -ligand interactions.
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Report
(4 results)
Research Products
(16 results)
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[Journal Article] AMF-26, a Novel Inhibitor of the Golgi System, Targeting ADP-ribosylation Factor 1 (Arf1) with Potential for Cancer Therapy2012
Author(s)
Ohashi Y, Iijima H, Yamaotsu N, Yamazaki K, Sato S, Okamura M, Sugimoto K, Dan S, Hirono S, Yamori T
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Journal Title
J Biol Chem
Volume: 287(6)
Issue: 6
Pages: 3885-3897
DOI
Related Report
Peer Reviewed
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[Journal Article] NMR spectroscopy and computational analysis of interaction between Serratia marcescens chitinase B and a dipeptide derived from natural-product cyclopentapeptide chitinase inhibitor argifin2010
Author(s)
Hiroaki Gouda, Toshiaki Sunazuka, Tomoyasu Hirose, Kanami Iguchi, Noriyuki Yamaotsu, Akihiro Sugawara, Yoshihiko Noguchi, Yoshifumi Saito, Tsuyoshi Yamamoto, Takeshi Watanabe, Kazuro Shiomi, Satoshi Omura, Shuichi Hirono
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Journal Title
Bioorg. Med. Chem
Volume: 18(16)
Issue: 16
Pages: 5835-5844
DOI
Related Report
Peer Reviewed
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