Cited Article: Hummer, G. Water conduction through the hydrophobic channel of a carbon nanotube
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Title:
Hydrophobic Peptide Channels and Encapsulated Water Wires
Authors:
Raghavender, US; Kantharaju; Aravinda, S; Shamala, N; Balaram, P
Author Full Names:
Raghavender, Upadhyayula S.; Kantharaju; Aravinda, Subrayashastry; Shamala, Narayanaswamy; Balaram, Padmanabhan
Source:
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 132 (3): 1075-1086 JAN 27 2010
Language:
English
Document Type:
Article
KeyWords Plus:
ASSEMBLING ORGANIC NANOTUBES; TRANSMEMBRANE ION CHANNELS; M2 PROTON CHANNEL; MOLECULAR-DYNAMICS; CRYSTAL-STRUCTURES; RHODOBACTER-SPHAEROIDES; BIOMOLECULAR SYSTEMS; CARBONIC-ANHYDRASE; NAK CHANNEL; CHAIN
Abstract:
Peptide nanotubes with filled and empty pores and close-packed structures are formed in closely related pentapeptides. Enantiomorphic sequences, Boc-(D)Pro-Aib-Xxx-Aib-Val-OMe (Xxx = Leu, 1; Val, 2; Ala, 3; Phe, 4) and Boc-Pro-Aib-(D)Xxx-Aib-(D)Val-OMe ((XXX)-X-D = (D)Leu, 5; (D)Val, 6; (D)Ala, 7; (D)Phe, 8), yield molecular structures with a very similar backbone conformation but varied packing patterns in crystals. Peptides 1, 2, 5, and 6 show tubular structures with the molecules self-assembling along the crystallographic six-fold axis (c-axis) and revealing a honeycomb arrangement laterally (ab plane). Two forms of entrapped water wires have been characterized in 2: 2a with d(O center dot center dot center dot O) = 2.6 angstrom and 2b with d(O center dot center dot center dot O) = 3.5 angstrom. The latter is observed in 6 (6a) also. A polymorphic form of 6 (6b), grown from a solution of methanol-water, was observed to crystallize in a monoclinic system as a close-packed s
tructure. Single-file water wire arrangements encapsulated inside hydrophobic channels formed by peptide nanotubes could be established by modeling the published structures in the cases of a cyclic peptide and a dipeptide. In all the entrapped water wires, each water molecule is involved in a hydrogen bond with a previous and succeeding water molecule. The O-H group of the water not involved in any hydrogen bond does not seem to be involved in an energetically significant interaction with the nanotube interior, a general feature of the one-dimensional water wires encapsulated in hydrophobic environements. Water wires in hydrophobic channels are contrasted with the single-file arrangements in amphipathic channels formed by aquaporins.
Reprint Address:
Shamala, N, Indian Inst Sci, Dept Phys, Bangalore 560012, Karnataka, India.
Research Institution addresses:
[Raghavender, Upadhyayula S.; Aravinda, Subrayashastry; Shamala, Narayanaswamy] Indian Inst Sci, Dept Phys, Bangalore 560012, Karnataka, India; [Kantharaju; Balaram, Padmanabhan] Indian Inst Sci, Mol Biophys Unit, Bangalore 560012, Karnataka, India
E-mail Address:
shamala@physics.iisc.ernet.in; pb@mbu.iisc.ernet.in
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Cited Reference Count:
74
Times Cited:
2
Publisher:
AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Subject Category:
Chemistry, Multidisciplinary
ISSN:
0002-7863
DOI:
10.1021/ja9083978
IDS Number:
562VZ
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