Entrapment of a Water Wire in a Hydrophobic Peptide Channel with an Aromatic Lining

Raghavender, U. S., Bhaswati, B., Indranil, S., Rajagopal, A., Shamala, N., Balaram, P., Entrapement of a Water Wire in a Hydrophobic Peptide Channel with an Aromatic Lining. J. Phys. Chem, B, 2011, 115(29), 9236-9243.

Posted: 13 Jul 2017

See all articles by Rajagopal Appavu

Rajagopal Appavu

Indian Institute of Science (IISc); University of Texas Medical Branch-Galveston; University of Texas at Houston - MD Anderson Cancer Center

Date Written: June 05, 2011

Abstract

A one-dimensional water wire has been characterized by X-ray diffraction in single crystals of the tripeptide Ac-Phe-Pro-Trp-OMe. Crystals in the hexagonal space group P65 reveal a central hydrophobic channel lined by aromatic residues which entraps an approximately linear array of hydrogen bonded water molecules. The absence of any significant van der Waals contact with the channel walls suggests that the dominant interaction between the “water wire” and “peptide nanotube” is electrostatic in origin. An energy difference of 16 kJmol–1 is estimated for the distinct orientations of the water wire dipole with respect to the macrodipole of the peptide nanotube. The structural model suggests that Grotthuss type proton conduction may, through constricted hydrophobic channels, be facilitated by concerted, rotational reorientation of water molecules.

Keywords: Nano, Water Wire, Water Tube, Helix, Hairpin, Folding

Suggested Citation

Appavu, Rajagopal, Entrapment of a Water Wire in a Hydrophobic Peptide Channel with an Aromatic Lining (June 05, 2011). Raghavender, U. S., Bhaswati, B., Indranil, S., Rajagopal, A., Shamala, N., Balaram, P., Entrapement of a Water Wire in a Hydrophobic Peptide Channel with an Aromatic Lining. J. Phys. Chem, B, 2011, 115(29), 9236-9243.. Available at SSRN: https://ssrn.com/abstract=2753259

Rajagopal Appavu (Contact Author)

Indian Institute of Science (IISc) ( email )

Bangalore, IN Karnataka 560012
India

University of Texas Medical Branch-Galveston ( email )

Galveston, TX 77555
United States

University of Texas at Houston - MD Anderson Cancer Center ( email )

1515 Holcombe Blvd
Houston, TX 77230-1402
United States

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