Abstract
The antifungal polyene antibiotic amphotericin B forms channels in lipid membranes that are permeable to ions, water, and nonelectrolytes. Anion, cation, and ion pair coordination in the water-filled pore of the "barrel" unit of the channels was studied by molecular dynamics simulations. Unlike the case of the gramicidin A channel, the water molecules do not create a single-file configuration in the pore, and some cross sections of the channel contain three or four water molecules. Both the anion and cation are strongly bound to ligand groups and water molecules located in the channel. The coordination number of the ions is about six. The chloride has two binding sites in the pore. The binding with water is dominant; more than four water molecules are localized in the anion coordination sphere. Three motifs of the ion coordination were monitored. The dominant motif occurs when the anion is bound to one ligand group. The ion is bound to two or three ligand groups in the less favorable configurations. The strong affinity of cations to the channel is determined by the negatively charged ligand oxygens, whose electrostatic field dominates over the field of the hydrogens. The ligand contribution to the coordination number of the sod...Continue Reading
Citations
Oct 13, 2006·Biophysical Chemistry·V E Khutorsky
May 1, 2010·Chemical Communications : Chem Comm·William A HarrellJeffery T Davis
Oct 9, 2002·Proceedings of the National Academy of Sciences of the United States of America·Nelly M TsvetkovaLászló Vigh
Oct 27, 1999·Proceedings of the National Academy of Sciences of the United States of America·M SchmutzA R Thierry
Dec 24, 2005·Chemical Senses·Wenling Zhang, Rona J Delay
Jan 23, 2013·Physical Chemistry Chemical Physics : PCCP·Shuji FujitaKenji Kano
Apr 29, 2006·FEBS Letters·Janina GabrielskaWiesław I Gruszecki
Nov 19, 2015·Journal of the American Chemical Society·Stephen A DavisMartin D Burke
Sep 23, 2008·Colloids and Surfaces. B, Biointerfaces·Alina Asandei, Tudor Luchian
Jan 10, 2014·The Journal of Membrane Biology·Oleg Ya ShaturskyNina H Himmelreich
Nov 26, 2005·Molecular Membrane Biology·Mariusz GagośWiesław I Gruszecki
Aug 6, 2011·Biochimica Et Biophysica Acta·Marta Arczewska, Mariusz Gagoś
Mar 21, 2006·Biochimica Et Biophysica Acta·Vafa IbragimovaVitaly Khutorsky
Jan 6, 2015·European Biophysics Journal : EBJ·Barbara ChudzikMariusz Gagoś
Dec 1, 2017·PloS One·Svetlana S EfimovaOlga S Ostroumova
Feb 17, 2007·Chemical Record : an Official Publication of the Chemical Society of Japan ... [et Al.]·Maciej BaginskiKamil Sternal
Feb 20, 2021·Chemical Communications : Chem Comm·Tomomi KoshiyamaMasaaki Ohba
Jul 1, 2020·ACS Infectious Diseases·Anna N TevyashovaAndrey E Shchekotikhin