非構造タンパク質等の構造予測ツール

Concept

膨大なデータ処理を要することなく、汎用コンピュータのみの解析で従来法と同精度のNMR化学シフト予測データを得られる

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Application

1. 天然変性タンパク質（intrinsically disordered proteins, IDPs）や非構造タンパク質、ペプチドの全長構造予測

2. 抗体、膜タンパクなど、X線結晶構造解析でもランダムコイルやループ構造とされている領域（以下、非構造領域と呼ぶ）の、水溶液中での構造予測

3. 非構造領域に薬剤が結合したタンパク質のNMR実測データとの照合

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Background

●Intrinsically disordered proteins (IDPs: e.g. α-Synuclein, tau) are getting attention as the drug target.

●NMR method is the most important for structural analysis of IDPs.

●Chemical shift (CS) is a fundamental observable of NMR and several methods for estimating CS using atomic three-dimensional coordinate are developed.

●In the structural analysis of IDPs, it is necessary to construct a structural ensemble and to evaluate the reproducibility of that.

●However, calculation costs are too high to apply the conventional methods for structural ensembles of IDPs. 

●We have developed a new convenient method for reducing calculation time and costs while estimating as accurately as the conventional method.

●This new method enables us to evaluate the experimental reproducibility of CS in the structural ensemble of IDP.

This method could be applied not only for IDPs but also for

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​Data

お問い合わせください

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​Expectations

Suggestions

●Contract or joint research as a feasibility study for a license is available when you have some targets with the amino acid sequence and the CS data.

●We could disclose the detail of this method and concept and set up a discussion with the researcher under NDA

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案件担当：高柳