2NMQ

Simultaneous determination of protein structure and dynamics using rdcs

2NMQ の概要

• エントリーDOI: 10.2210/pdb2nmq/pdb
• 分子名称: Immunoglobulin G-binding protein G precursor (1 entity in total)
• 機能のキーワード: residual dipolar couplings, simultaneous structure and dynamics, high resolution, signaling protein
• 由来する生物種: Streptococcus sp. 'group G'
• 細胞内の位置: Secreted, cell wall; Peptidoglycan-anchor (Potential): P06654
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 6056.63

構造登録者

Blackledge, M.,Bouvignies, G.,Brueschweiler, R.,Markwick, P. (登録日: 2006-10-23, 公開日: 2006-11-21, 最終更新日: 2023-12-27)

主引用文献

Bouvignies, G.,Markwick, P.,Bruschweiler, R.,Blackledge, M.
Simultaneous determination of protein backbone structure and dynamics from residual dipolar couplings
J.Am.Chem.Soc., 128:15100-15101, 2006

PubMed Abstract: Determination of protein structure classically results in a single average configuration that takes no account of conformational fluctuation. Dynamics are, however, inherently linked to structure and crucial to our understanding of biological function. In this study we have used analytical descriptions of dynamic averaging of residual dipolar couplings (RDCs) to simultaneously determine the backbone structure and dynamics of protein GB3. RDCs alone are used to determine an ultrahigh-resolution structure that compares very closely with a refined X-ray structure (rmsd of 0.34 A overall backbone residues). Dynamic amplitudes reporting on motions up to the millisecond time scale reproduce the main characteristics of dynamics previously determined in conjunction with the crystal structure. The use of RDCs alone allows a bias-free comparison with a purely static approach to structure determination. Extensive cross validation clearly demonstrates that the dynamic description is superior to the static approximation. The demonstration that this level of structural resolution and dynamic detail can be extracted from RDCs supports previous indications that these parameters contain extremely precise information about biomolecular conformational sampling.

PubMed: 17117856
DOI: 10.1021/ja066704b

実験手法

SOLUTION NMR