The effects of globotriaosylceramide tail saturation level on bilayer phases
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The effects of globotriaosylceramide tail saturation level on bilayer phases. / Pezeshkian, Weria; Chaban, Vitaly V.; Johannes, Ludger; Shillcock, Julian; Ipsena, John H.; Khandelia, Himanshu.
I: Soft Matter, Bind 11, Nr. 7, 2015, s. 1352-1361.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
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TY - JOUR
T1 - The effects of globotriaosylceramide tail saturation level on bilayer phases
AU - Pezeshkian, Weria
AU - Chaban, Vitaly V.
AU - Johannes, Ludger
AU - Shillcock, Julian
AU - Ipsena, John H.
AU - Khandelia, Himanshu
PY - 2015
Y1 - 2015
N2 - Globotriaosylceramide (Gb(3)) is a glycosphingolipid present in the plasma membrane that is the natural receptor of the bacterial Shiga toxin. The unsaturation level of Gb(3) acyl chains has a drastic impact on lipid bilayer properties and phase behaviour, and on many Gb(3)-related cellular processes. For example: the Shiga toxin B subunit forms tubular invaginations in the presence of Gb(3) with an unsaturated acyl chain (U-Gb(3)), while in the presence of Gb(3) with a saturated acyl chain (S-Gb(3)) such invagination does not occur. We have used all-atom molecular dynamics simulations to investigate the effects of the Gb(3) concentration and its acyl chain saturation on the phase behaviour of a mixed bilayer of dioleoylphosphatidylcholine and Gb(3). The simulation results show that: (1) the Gb(3) acyl chains (longer tails) from one leaflet interdigitate into the opposing leaflet and lead to significant bilayer rigidification and immobilisation of the lipid tails. S-Gb(3) can form a highly ordered, relatively immobile phase which is resistant to bending while these changes for U-Gb(3) are not significant. (2) At low concentrations of Gb(3), U-Gb(3) and S-Gb(3) have a similar impact on the bilayer reminiscent of the effect of sphingomyelin lipids and (3) At higher Gb(3) concentrations, U-Gb(3) mixes better with dioleoylphosphatidylcholine than S-Gb(3). Our simulations also provide the first molecular level structural model of Gb(3) in membranes.
AB - Globotriaosylceramide (Gb(3)) is a glycosphingolipid present in the plasma membrane that is the natural receptor of the bacterial Shiga toxin. The unsaturation level of Gb(3) acyl chains has a drastic impact on lipid bilayer properties and phase behaviour, and on many Gb(3)-related cellular processes. For example: the Shiga toxin B subunit forms tubular invaginations in the presence of Gb(3) with an unsaturated acyl chain (U-Gb(3)), while in the presence of Gb(3) with a saturated acyl chain (S-Gb(3)) such invagination does not occur. We have used all-atom molecular dynamics simulations to investigate the effects of the Gb(3) concentration and its acyl chain saturation on the phase behaviour of a mixed bilayer of dioleoylphosphatidylcholine and Gb(3). The simulation results show that: (1) the Gb(3) acyl chains (longer tails) from one leaflet interdigitate into the opposing leaflet and lead to significant bilayer rigidification and immobilisation of the lipid tails. S-Gb(3) can form a highly ordered, relatively immobile phase which is resistant to bending while these changes for U-Gb(3) are not significant. (2) At low concentrations of Gb(3), U-Gb(3) and S-Gb(3) have a similar impact on the bilayer reminiscent of the effect of sphingomyelin lipids and (3) At higher Gb(3) concentrations, U-Gb(3) mixes better with dioleoylphosphatidylcholine than S-Gb(3). Our simulations also provide the first molecular level structural model of Gb(3) in membranes.
KW - FORCE-FIELD
KW - MOLECULAR-DYNAMICS
KW - B-SUBUNIT
KW - MEMBRANE
KW - GROMACS
KW - RECEPTOR
KW - CHAIN
KW - SPHINGOMYELIN
KW - VALIDATION
KW - ANTIGEN
U2 - 10.1039/c4sm02456g
DO - 10.1039/c4sm02456g
M3 - Journal article
VL - 11
SP - 1352
EP - 1361
JO - Soft Matter
JF - Soft Matter
SN - 1744-683X
IS - 7
ER -
ID: 316868560