8CF4

SH3 domain solved by the exact solid-state method from the Bruker Dynamics Center using the combined correction method with PDB 2NUZ

8CF4 の概要

• エントリーDOI: 10.2210/pdb8cf4/pdb
• 関連するPDBエントリー: 2NUZ
• NMR情報: BMRB: 34785
• 分子名称: Spectrin alpha chain, non-erythrocytic 1 (1 entity in total)
• 機能のキーワード: solid-state nmr spectroscopy, structure elucidation, integrated structural biology, protein dynamics, peptide binding protein
• 由来する生物種: Gallus gallus (chicken)
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 7229.24

構造登録者

Soeldner, B. (登録日: 2023-02-02, 公開日: 2023-03-08, 最終更新日: 2024-06-19)

主引用文献

Soldner, B.,Grohe, K.,Neidig, P.,Auch, J.,Blach, S.,Klein, A.,Vasa, S.K.,Schafer, L.V.,Linser, R.
Integrated Assessment of the Structure and Dynamics of Solid Proteins.
J Phys Chem Lett, 14:1725-1731, 2023

PubMed Abstract: Understanding macromolecular function, interactions, and stability hinges on detailed assessment of conformational ensembles. For solid proteins, accurate elucidation of the spatial aspects of dynamics at physiological temperatures is limited by the qualitative character or low abundance of solid-state nuclear magnetic resonance internuclear distance information. Here, we demonstrate access to abundant proton-proton internuclear distances for integrated structural biology and chemistry with unprecedented accuracy. Apart from highest-resolution single-state structures, the exact distances enable molecular dynamics (MD) ensemble simulations orchestrated by a dense network of experimental interproton distance boundaries gathered in the context of their physical lattices. This direct embedding of experimental ensemble distances into MD will provide access to representative, atomic-level spatial details of conformational dynamics in supramolecular assemblies, crystalline and lipid-embedded proteins, and beyond.

PubMed: 36757335
DOI: 10.1021/acs.jpclett.2c03398

実験手法

SOLID-STATE NMR