Taxonomic group: fungi / Basidiomycota
(Phylum: Basidiomycota)
Organ / tissue: fruiting bodies
NCBI PubMed ID: 33428957Publication DOI: 10.1016/j.ijbiomac.2021.01.032Journal NLM ID: 7909578Publisher: Butterworth-Heinemann
Correspondence: Kaiping Wang <wkpzcq
126.com>; Yu Zhang <zhangwkp
163.com>
Institutions: Hubei Key Laboratory of Nature Medicinal Chemistry and Resource Evaluation, Tongji Medical College of Pharmacy, Huazhong University of Science and Technology, 430030 Wuhan, China, Department of Pharmacy, Union Hospital, Tongji Medical College, Huazhong University of Science and Technology, 430030 Wuhan, China, Hubei province clinical research center for precision medicine for critical illness, 430030 Wuhan, China
Lentinan, a β-1,3-D-glucan, is clinically used as an immune enhancement drug for tumor therapy. Dectin-1 is a cell-surface immune receptor, which plays an important role in immunological defense against fungal pathogens and β-glucan-mediated immune modulation. Herein we attempted to study the advanced structure of lentinan and how lentinan interacts with dectin-1 for its immune enhancement effect. We firstly used MD simulation and rigid macromolecule docking, combining some spectral techniques, to uncover the complex 3D conformation of a typical polysaccharide - lentinan, and the detailed interaction mode of lentinan with dectin-1. We proved by computational simulation that lentinan can maintain its triple-helix through hydrogen network and disclosed some structural properties of lentinan. We also characterized the affinity of lentinan to dectin-1 by LSPR and binding free energy calculation, and we found out that hydrogen bonds and CH-π interaction are the major contributors for lentinan's binding to dectin-1. Besides, after bound with lentinan, dectin-1 might surprisingly go through a conformational change. In summary, our work provided insights into lentinan's advanced structure and β-glucan recognition by dectin-1.
molecular dynamics simulation, lentinan, Dectin-1
Structure type: polymer chemical repeating unit
Location inside paper: p. 528, Fig. 1, lentinan
Trivial name: lentinan, lentinan (SPG), lentinan (LNT), lentinan, β-glucan
Compound class: EPS, O-polysaccharide, cell wall polysaccharide, glucan, polysaccharide, β-glucan, lentinan
Contained glycoepitopes: IEDB_1397514,IEDB_141806,IEDB_142488,IEDB_146664,IEDB_153543,IEDB_158555,IEDB_161166,IEDB_241101,IEDB_558869,IEDB_857743,IEDB_983931,SB_192
Methods: MD simulations, fluorescence spectroscopy, LSPR binding assay, Computational methods
3D data: 3D data
NCBI Taxonomy refs (TaxIDs): 5353Reference(s) to other database(s): GTC:G14698DR, CCSD:
14833, CBank-STR:15884, CA:37339-90-5, GenDB:MT106078
Show glycosyltransferases
There is only one chemically distinct structure:
Found 
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(later renamed to: Lentinula edodes)