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The aqueous solution structure of the tetrasaccharide-ribitol repeat-unit from the lipoteichoic acid ofStreptococcus pneumoniaestrain R6 determined using a combination of NMR spectroscopy and computer calculations

Authors
Journal
Carbohydrate Research
0008-6215
Publisher
Elsevier
Publication Date
Volume
256
Issue
2
Identifiers
DOI: 10.1016/0008-6215(94)84209-4
Keywords
  • Aatg
  • 2
  • 4-Diamino-2
  • 4
  • 6-Trideoxy-D-Galactopyranose
  • Glc
  • D-Glucopyranose
  • Gal
  • D-Galactopyranose
  • Galnac
  • 2-Acetamido-2-Deoxy-D-Galactopyranose
  • Pc
  • Phosphorylcholine
  • Ribp
  • Ribitol 5-Phosphate
  • Fabms
  • Fast Atom Bombardment Mass Spectrometry
  • Tsp
  • 4
  • 4-Dimethyl-4-Silapentanoate-2
  • 2
  • 3
  • 3-D4
  • Abnr
  • Adopted-Basis Newton-Raphson
  • Cj
  • Conjugate Gradient
  • Sd
  • Steepest Descents
  • Tppi
  • Time Proportional Phase Increment
  • Tip3
  • Tip3 Water Molecule
  • Charmm
  • Chemistry At Harvard Molecular Mechanics Force Field
  • Mm2
  • Allinger'S Molecular Mechanics Force Field
  • Mmx
  • Extended Version Of Mm2 From Serena Software
  • Mcs
  • Monte Carlo Simulation
  • Φ
  • (H-1C-1O-1C-X)
  • ψ
  • (C-1O-1C-XH-X)
  • Ω
  • (C-1O-1C-6C-5)
  • Rms
  • Root Mean Square
  • Lta
  • Lipoteichoic Acid.

Abstract

Abstract High-resolution 1D- and 2D-correlation 1H NMR and 13C NMR, at 500 and 125 MHz, respectively, permitted assignment of the majority of the resonances in the per- N-acetylated, phosphorylated tetrasaccharide-ribitol repeat-unit, and in the complete polymer ( n = 5-7) containing between five and seven repeating units attached to the deacylated lipid anchor, for the lipoteichoic acid from Streptococcus pneumoniae strain R6; the 31P resonances were also assigned. Comparison of the 31P spectra obtained for the per- N-acetylated oligosaccharide and for the oligosaccharide having the AATG 4-NH 2 group still free, indicate a conformational difference brought about by interaction between the amino grop and the neighboring phosphate group.

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