compact and mostly retain globular structure. In the pres- ent work, we investigate how this refolded state interacts with membrane interfaces in the early steps of T-domain’s membrane association. Coarse-grained molecular dynam- ics simulations suggest two distinct membrane-bound conformations of the T-domain in the presence of bilayers composed of a mixture of zwitteronic and anionic phos- pholipids (POPC:POPG with a 1:3 molar ratio). Both membrane-bound conformations show a common near parallel orientation of hydrophobic helices TH8–TH9 rel- ative to the membrane plane. The most frequently observed membrane-bound conformation is stabilized by electrostatic interactions between the N-terminal segment Keywords Diphtheria toxin Coarse-grained modeling of the protein and the membrane interface. The sec- Anionic lipids Insertion Low pH Histidine protonation ond membrane-bound conformation is stabilized by Abbreviations T-domain Diphtheria toxin translocation domain CG Coarse-grained Electronic supplementary material The online version of this MD Molecular dynamics article (doi:10.1007/s00232-015-9771-3) contains supplementary POPC 1-Palmitoyl-2-oleoyl-phosphatidyl-choline material, which is available to authorized users. POPG 1-Palmitoyl-2-oleoyl-phosphatidyl-glycerol J. C. Flores-Canales M. Kurnikova (&) COM Center of mass Department of Chemistry, Carnegie Mellon University, PMF Potential of mean force Pittsburgh, PA 15213, USA K Binding constant e-mail: firstname.lastname@example.org K Partitioning coefﬁcient M. Vargas-Uribe
The Journal of Membrane Biology – Springer Journals
Published: Feb 4, 2015
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