Structures of discoidal high density lipoproteins: a combined computational-experimental approach.

The Journal of Biological Chemistry
Feifei GuJere P Segrest

Abstract

Conversion of discoidal phospholipid (PL)-rich high density lipoprotein (HDL) to spheroidal cholesteryl ester-rich HDL is a central step in reverse cholesterol transport. A detailed understanding of this process and the atheroprotective role of apolipoprotein A-I (apoA-I) requires knowledge of the structure and dynamics of these various particles. This study, combining computation with experimentation, illuminates structural features of apoA-I allowing it to incorporate varying amounts of PL. Molecular dynamics simulated annealing of PL-rich HDL models containing unesterified cholesterol results in double belt structures with the same general saddle-shaped conformation of both our previous molecular dynamics simulations at 310 K and the x-ray structure of lipid-free apoA-I. Conversion from a discoidal to a saddle-shaped particle involves loss of helicity and formation of loops in opposing antiparallel parts of the double belt. During surface expansion caused by the temperature-jump step, the curved palmitoyloleoylphosphatidylcholine bilayer surfaces approach planarity. Relaxation back into saddle-shaped structures after cool down and equilibration further supports the saddle-shaped particle model. Our kinetic analyses of recons...Continue Reading

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Citations

Mar 15, 2011·Nature Structural & Molecular Biology·Rong HuangW Sean Davidson
Jun 30, 2012·Proceedings of the National Academy of Sciences of the United States of America·Palaniappan Sevugan ChettyMichael C Phillips
Nov 5, 2010·The Journal of Biological Chemistry·Jens O LagerstedtMichael N Oda
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