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Characterization of Water Wires inside Hydrophobic Tubular Peptide Structures

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* Department of Physics and Molecular Biophysics Unit, Indian Institute of Science, Bangalore-560012, India
†Department of Physics, Indian Institute of Science.
‡Molecular Biophysics Unit, Indian Institute of Science.
Cite this: J. Am. Chem. Soc. 2009, 131, 42, 15130–15132
Publication Date (Web):July 6, 2009
https://doi.org/10.1021/ja9038906
Copyright © 2009 American Chemical Society
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Abstract

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The crystallographic observation of a hydrophobic, empty channel (diameter ∼5.2 Å) in the peptide Boc-DPro-Aib-Leu-Aib-Val-OMe, prompted the investigation of the analog Boc-DPro-Aib-Val-Aib-Val-OMe in which the side chain at position 3 was shortened, resulting in the structure of a channel (diameter ∼7.5 Å) containing a one-dimensional wire of water molecules. Crystallization in the space group P65 facilitates formation of a pore lined entirely by hydrocarbon side chains. Two forms of the entrapped water wires, with O···O separations of 3.5 and 2.6 Å, are discussed. A lone hydrogen bond between the adjacent pairs of water molecules in the wire, with no strong interactions between the second water hydrogen and the hydrophobic walls of the channel, is a feature of the one-dimensional array. The structure provides the first crystallographic characterization of a water wire in a hydrophobic channel with implications in water and proton transport in membranes and carbon nanotubes

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X-ray crystallographic characterization details and the CIF files are provided. CCDC deposition numbers for 1 and 2 are 728333 and 728334. The X-ray diffraction data collected on peptide 2 after 8 months has been deposited with the CCDC reference number 728335. This material is available free of charge via the Internet at http://pubs.acs.org.

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