2K4G

Solution Structure of a Peptide Nucleic Acid Duplex, 10 structures

2K4G の概要

• エントリーDOI: 10.2210/pdb2k4g/pdb
• 分子名称: PNA (N'-(*(GPN)*(GPN)*(CPN)*(APN)*(TPN)*(GPN)*(CPN)*(CPN))-C'), METHYLAMINE (2 entities in total)
• 機能のキーワード: peptide nucleic acid, pna, pna-pna duplex, left-handed duplex, p-form
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 4504.43

構造登録者

He, W.,Hatcher, E.,Balaeff, A.,Beratan, D.,Gil, R.,Madrid, M.,Achim, C. (登録日: 2008-06-07, 公開日: 2008-09-23, 最終更新日: 2026-04-01)

主引用文献

He, W.,Hatcher, E.,Balaeff, A.,Beratan, D.N.,Gil, R.R.,Madrid, M.,Achim, C.
Solution structure of a peptide nucleic acid duplex from NMR data: features and limitations.
J.Am.Chem.Soc., 130:13264-13273, 2008

PubMed Abstract: This paper describes the results of a 1D and 2D NMR spectroscopy study of a palindromic 8-base pair PNA duplex GGCATGCC in H2O and H2O-D2O solutions. The (1)H NMR peaks have been assigned for most of the protons of the six central base pairs, as well as for several amide protons of the backbone. The resulting 36 interbase and base-backbone distance restraints were used together with Watson-Crick restraints to generate the PNA duplex structure in the course of 10 independent simulated annealing runs followed by restrained molecular dynamics (MD) simulations in explicit water. The resulting PNA structures correspond to a P-type helix with helical parameters close to those observed in the crystal structures of PNA. Based on the current limited number of restraints obtained from NMR spectra, alternative structures obtained by MD from starting PNA models based on DNA cannot be ruled out and are also discussed.

PubMed: 18781753
DOI: 10.1021/ja800652h

実験手法

SOLUTION NMR