2GZU

High-resolution structure determination of the CylR2 homodimer using intermonomer distances from paramagnetic relaxation enhancement and NMR dipolar couplings

2GZU の概要

• エントリーDOI: 10.2210/pdb2gzu/pdb
• 関連するPDBエントリー: 1UTX
• NMR情報: BMRB: 6317
• 分子名称: cytolysin regulator 2 (1 entity in total)
• 機能のキーワード: helix-loop-helix dna binding protein, transcription regulator
• 由来する生物種: Enterococcus faecalis
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 15449.98

構造登録者

Rumpel, S.,Becker, S.,Zweckstetter, M. (登録日: 2006-05-12, 公開日: 2007-04-24, 最終更新日: 2024-05-29)

主引用文献

Rumpel, S.,Becker, S.,Zweckstetter, M.
High-resolution structure determination of the CylR2 homodimer using paramagnetic relaxation enhancement and structure-based prediction of molecular alignment
J.Biomol.Nmr, 40:1-13, 2008

PubMed Abstract: Structure determination of homooligomeric proteins by NMR spectroscopy is difficult due to the lack of chemical shift perturbation data, which is very effective in restricting the binding interface in heterooligomeric systems, and the difficulty of obtaining a sufficient number of intermonomer distance restraints. Here we solved the high-resolution solution structure of the 15.4 kDa homodimer CylR2, the regulator of cytolysin production from Enterococcus faecalis, which deviates by 1.1 angstroms from the previously determined X-ray structure. We studied the influence of different experimental information such as long-range distances derived from paramagnetic relaxation enhancement, residual dipolar couplings, symmetry restraints and intermonomer Nuclear Overhauser Effect restraints on the accuracy of the derived structure. In addition, we show that it is useful to combine experimental information with methods of ab initio docking when the available experimental data are not sufficient to obtain convergence to the correct homodimeric structure. In particular, intermonomer distances may not be required when residual dipolar couplings are compared to values predicted on the basis of the charge distribution and the shape of ab initio docking solutions.

PubMed: 18026911
DOI: 10.1007/s10858-007-9204-4

実験手法

SOLUTION NMR