PMID- 22236774
OWN - NLM
STAT- MEDLINE
DCOM- 20120529
LR  - 20131121
IS  - 1873-426X (Electronic)
IS  - 0008-6215 (Linking)
VI  - 349
DP  - 2012 Feb 15
TI  - Conformations, dynamics and interactions of di-, tri- and pentamannoside with 
      mannose binding lectin: a molecular dynamics study.
PG  - 59-72
LID - 10.1016/j.carres.2011.11.021 [doi]
AB  - The binding of serum mannose-binding protein A (MBP-A) to high mannose N-linked 
      glycoproteins, present on the surface of microorganism, activates the complement 
      system. It is very important to explore the overall conformations of these 
      ligands in the binding site of the MBP-A, which is very much dependent on the 
      conformation of the manno-di-, tri- and the penta-saccharides that represent the 
      component structures of these high-mannose type oligosaccharides. Herein, we 
      report the possible conformations of alpha-(1-->6)-linked dimannoside, 
      benzyl-substituted trimannoside and core pentamannoside of the N-linked glycan in 
      the binding site of MBP-A, with the help of molecular dynamics simulations. The 
      results indicate that for all three ligands in addition to the non-reducing 
      terminal mannose moiety the reducing moieties also interact with protein. Binding 
      free energy calculations also indicate that the benzyl-substituted trisaccharide 
      has higher affinity in comparison to the methyl substituted one. We have also 
      found some conformers of the pentasaccharide, which have higher binding affinity 
      than the monosaccharide.
CI  - Copyright (c) 2011 Elsevier Ltd. All rights reserved.
FAU - Mazumder, Parichita
AU  - Mazumder P
AD  - Department of Chemistry, University of Calcutta, 92, A.P.C. Road, Kolkata 700 
      009, India.
FAU - Mukhopadhyay, Chaitali
AU  - Mukhopadhyay C
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20111203
PL  - Netherlands
TA  - Carbohydr Res
JT  - Carbohydrate research
JID - 0043535
RN  - 0 (Lectins)
RN  - 0 (Oligosaccharides)
RN  - 0 (oligomannoside)
RN  - PHA4727WTP (Mannose)
SB  - IM
MH  - Carbohydrate Sequence
MH  - Lectins/*chemistry
MH  - Mannose/*chemistry
MH  - Models, Molecular
MH  - Molecular Conformation
MH  - *Molecular Dynamics Simulation
MH  - Molecular Sequence Data
MH  - Oligosaccharides/*chemistry
EDAT- 2012/01/13 06:00
MHDA- 2012/05/30 06:00
CRDT- 2012/01/13 06:00
PHST- 2011/08/18 00:00 [received]
PHST- 2011/11/18 00:00 [revised]
PHST- 2011/11/22 00:00 [accepted]
PHST- 2012/01/13 06:00 [entrez]
PHST- 2012/01/13 06:00 [pubmed]
PHST- 2012/05/30 06:00 [medline]
AID - S0008-6215(11)00577-5 [pii]
AID - 10.1016/j.carres.2011.11.021 [doi]
PST - ppublish
SO  - Carbohydr Res. 2012 Feb 15;349:59-72. doi: 10.1016/j.carres.2011.11.021. Epub 
      2011 Dec 3.