Crystal structure and conformation of l-pyroglutamyl-l-alanine
- 12 January 2009
- journal article
- research article
- Published by Wiley in International Journal of Peptide and Protein Research
- Vol. 33 (5) , 328-334
- https://doi.org/10.1111/j.1399-3011.1989.tb00689.x
Abstract
Crystals of the dipeptide, pyroglutamyl-alanine (C8H12N2O4) grown from aqueous methanol are monoclinic, space group P21 with the following cell parameters: a = 4.863(2), b = 16.069(1), c = 6.534(2) .ANG. and .beta. = 109.9(2).degree., V = 480.0 .ANG.3, Mr= 200.2, Dc = 1.385 g cm-3, and Z - 2. The crystal structure was solved by the application of direct methods and refined to an R value of 0.044 for 699 reflections with I > 2.sigma.. The amide of the pyroglutamyl side chain is cis, .omega.1 = 2.6(7).degree.; the peptide unit is trans and appreciably non-planar (.omega.2 = 167.4(5).degree.). The backbone torsional angles are: .psi.1 = 166.1(5), .vphi.2 = -90.3(6), and .psi.2 = -22.4(6).degree.. This structure contains a short (2.551(5).ANG.) intermolecular hydrogen bond between the carboxyl OH and the N-acyl oxygen, a feature common to most acyl amino acids and acyl peptides.Keywords
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