5FXC

Crystal structure of glycopeptide 22 in complex with scFv-SM3

5FXC の概要

• エントリーDOI: 10.2210/pdb5fxc/pdb
• 分子名称: SCFV-SM3, GLYCOPEPTIDE, 1,2-ETHANEDIOL, ... (4 entities in total)
• 機能のキーワード: immune system, glycopeptides, antibodies, molecular recognition, conformation analysis
• 由来する生物種: MUS MUSCULUS (HOUSE MOUSE); 詳細
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 26663.32

構造登録者

Rojas-Ocariz, V.,Companon, I.,Aydillo, C.,Castro-Lopez, J.,Jimenez-Barbero, J.,Hurtado-Guerrero, R.,Avenoza, A.,Zurbano, M.M.,Corzana, F.,Busto, J.H.,Peregrina, J.M. (登録日: 2016-02-29, 公開日: 2016-06-29, 最終更新日: 2024-11-13)

主引用文献

Rojas-Ocariz, V.,Companon, I.,Aydillo, C.,Castro-Lopez, J.,Jimenez-Barbero, J.,Hurtado-Guerrero, R.,Avenoza, A.,Zurbano, M.M.,Corzana, F.,Busto, J.H.,Peregrina, J.M.
Design of Alpha-S-Glycopeptides Derived from Muc1 with a Flexible and Solvent Exposed Sugar Moiety
J.Org.Chem., 81:5929-, 2016

PubMed Abstract: The use of vaccines based on MUC1 glycopeptides is a promising approach to treat cancer. We present herein several sulfa-Tn antigens incorporated in MUC1 sequences that possess a variable linker between the carbohydrate (GalNAc) and the peptide backbone. The main conformations of these molecules in solution have been evaluated by combining NMR experiments and molecular dynamics simulations. The linker plays a key role in the modulation of the conformation of these compounds at different levels, blocking a direct contact between the sugar moiety and the backbone, promoting a helix-like conformation for the glycosylated residue and favoring the proper presentation of the sugar unit for molecular recognition events. The feasibility of these novel compounds as mimics of MUC1 antigens has been validated by the X-ray diffraction structure of one of these unnatural derivatives complexed to an anti-MUC1 monoclonal antibody. These features, together with potential lack of immune suppression, render these unnatural glycopeptides promising candidates for designing alternative therapeutic vaccines against cancer.

PubMed: 27305427
DOI: 10.1021/ACS.JOC.6B00833

実験手法

X-RAY DIFFRACTION (2.05 Å)