1RRU

The influence of a chiral amino acid on the helical handedness of PNA in solution and in crystals

1RRU の概要

• エントリーDOI: 10.2210/pdb1rru/pdb
• 関連するPDBエントリー: 1HZS 1PUP 1QPY
• 分子名称: Peptide Nucleic Acid, (H-P(*CPN*GPN*TPN*APN*CPN*GPN)-LYS-NH2) (2 entities in total)
• 機能のキーワード: pna, peptide nucleic acid, l-lysine, helical handedness, p-form, molecular mechanics
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 3555.57

構造登録者

Rasmussen, H.,Liljefors, T.,Petersson, B.,Nielsen, P.E.,Kastrup, J.S. (登録日: 2003-12-09, 公開日: 2004-01-13, 最終更新日: 2026-04-01)

主引用文献

Rasmussen, H.,Liljefors, T.,Petersson, B.,Nielsen, P.E.,Kastrup, J.S.
The Influence of a Chiral Amino Acid on the Helical Handedness of PNA in Solution and in Crystals
J.Biomol.Struct.Dyn., 21:495-502, 2004

PubMed Abstract: The X-ray structure of a self-complementary PNA hexamer (H-CGTACG-L-Lys-NH(2)) has been determined to 2.35 A resolution. The introduction of an L-lysine moiety has previously been shown to induce a preferred left-handedness of the PNA double helices in aqueous solution. However, in the crystal structure an equal amount of interchanging right- and left-handed helices is observed. The lysine moieties are pointing into large solvent channels and no significant interactions between this moiety and the remaining PNA molecule are observed. In contrast, molecular mechanics calculations show a preference for the left-handed helix of this hexameric PNA in aqueous solution as expected. The calculations indicate that the difference in the free energy of solvation between the left-handed and the right-handed helix is the determining factor for the preference of the left-handed helix in aqueous solution.

PubMed: 14692794

実験手法

X-RAY DIFFRACTION (2.35 Å)