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Exploration of Conformational Spaces of High‐Mannose‐Type Oligosaccharides by an NMR‐Validated Simulation
Author(s) -
Yamaguchi Takumi,
Sakae Yoshitake,
Zhang Ying,
Yamamoto Sayoko,
Okamoto Yuko,
Kato Koichi
Publication year - 2014
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.201406145
Subject(s) - chemistry , molecular dynamics , glycan , mannose , conformational ensembles , oligosaccharide , glycoprotein , computational chemistry , biochemistry
Abstract Exploration of the conformational spaces of flexible biomacromolecules is essential for quantitatively understanding the energetics of their molecular recognition processes. We employed stable isotope‐ and lanthanide‐assisted NMR approaches in conjunction with replica‐exchange molecular dynamics (REMD) simulations to obtain atomic descriptions of the conformational dynamics of high‐mannose‐type oligosaccharides, which harbor intracellular glycoprotein‐fate determinants in their triantennary structures. The experimentally validated REMD simulation provided quantitative views of the dynamic conformational ensembles of the complicated, branched oligosaccharides, and indicated significant expansion of the conformational space upon removal of a terminal mannose residue during the functional glycan‐processing pathway.