5AJC

X-ray structure of RSL lectin in complex with sialyl lewis X tetrasaccharide

5AJC の概要

• エントリーDOI: 10.2210/pdb5ajc/pdb
• 関連するPDBエントリー: 5AJB
• 関連するBIRD辞書のPRD_ID: PRD_900120 PRD_900122
• 分子名称: PUTATIVE FUCOSE-BINDING LECTIN PROTEIN, alpha-L-fucopyranose-(1-3)-[beta-D-galactopyranose-(1-4)]2-acetamido-2-deoxy-alpha-D-glucopyranose, alpha-L-fucopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... (8 entities in total)
• 機能のキーワード: sugar binding protein, lectin, lewis x, beta-propeller
• 由来する生物種: RALSTONIA SOLANACEARUM
• タンパク質・核酸の鎖数: 3
• 化学式量合計: 31861.19

構造登録者

Topin, J.,Arnaud, J.,Varrot, A.,Imberty, A. (登録日: 2015-02-20, 公開日: 2016-03-02, 最終更新日: 2024-01-10)

主引用文献

Topin, J.,Lelimousin, M.,Arnaud, J.,Audfray, A.,Perez, S.,Varrot, A.,Imberty, A.
The Hidden Conformation of Lewis X, a Human Histo-Blood Group Antigen, is a Determinant for Recognition by Pathogen Lectins
Acs Chem.Biol., 11:2011-, 2016

PubMed Abstract: Histo-blood group epitopes are fucosylated branched oligosaccharides with well-defined conformations in solution that are recognized by receptors, such as lectins from pathogens. We report here the results of a series of experimental and computational endeavors revealing the unusual distortion of histo-blood group antigens by bacterial and fungal lectins. The Lewis x trisaccharide adopts a rigid closed conformation in solution, while crystallography and molecular dynamics reveal several higher energy open conformations when bound to the Ralstonia solanacearum lectin, which is in agreement with thermodynamic and kinetic measurements. Extensive molecular dynamics simulations confirm rare transient Le(x) openings in solution, frequently assisted by distortion of the central N-acetyl-glucosamine ring. Additional directed molecular dynamic trajectories revealed the role of a conserved tryptophan residue in guiding the fucose into the binding site. Our findings show that conformational adaptation of oligosaccharides is of paramount importance in cell recognition and should be considered when designing anti-infective glyco-compounds.

PubMed: 27198630
DOI: 10.1021/ACSCHEMBIO.6B00333

実験手法

X-RAY DIFFRACTION (1.7 Å)