β-ターンバイアス配列を持つ触媒ペプチドにおける二次構造の多様性

Anthony J Metrano¹, Nadia C Abascal¹, Brandon Q Mercado¹

¹Department of Chemistry, Yale University , P.O. Box 208107, New Haven, Connecticut 06520-8107, United States.

Journal of the American Chemical Society

|December 29, 2016

まとめ

テトラペプチドの構造分析は,複雑な反応のためのペプチド触媒の設計と予測に挑戦する多様な形状を明らかにします. これらの形状の動態を理解することは効果的な触媒の開発の鍵です

科学分野:

構造生物学
キャタリシス
コンピュータ化学

背景:

ペプチドベースの触媒は,選択的化学変換の可能性を提供します.
ペプチドの形状を理解することは,触媒の設計に不可欠です.
以前の研究では,アトロポセレクティブ・ブロミネーションに対するテトラペプチドの評価が行われました.

研究の目的:

テトラペプチドの形状を調査する
構造的多様性を触媒活動と相関させる
ペプチド触媒の設計への影響を調査する.

主な方法:

固体構造の決定のためのX線結晶学.
計算分析のための密度関数理論 (DFT).
溶液構造の解明のための核磁気共振 (NMR) スペクトロスコーピー.

主要な成果:

35のテトラペプチド配列は様々な構造状態を示した.
微妙な配列の修正は重要な形状の変化をもたらした.
複数のコンフォマーとポリモルフはいくつかの配列で観察されました.
結晶と溶液の構造を比較すると,形状の柔軟性が明らかになった.

結論:

ペプチド触媒は,これまで考えられていたより多様な構成空間を有している.
複数の基底状態構造と動的均衡は,触媒の設計と移行状態の予測を複雑にする.
低バリア型相互変換は,多段階のエナンチオセレクティブ反応に利益をもたらす可能性があります.

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