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Crystal and molecular structure of Boc-Phe-Val-OMe; comparison of the peptide conformation with its dehydro analogue

Rajashankar, KR and Chauhan, VS and Ramakumar, S (1995) Crystal and molecular structure of Boc-Phe-Val-OMe; comparison of the peptide conformation with its dehydro analogue. In: International Journal of Peptide & Protein Research, 46 (6). pp. 487-493.

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Official URL: http://onlinelibrary.wiley.com/doi/10.1111/j.1399-...


The crystal structure of the peptide Boc-Phe-Val-OMe determined by X-ray diffraction methods is reported in this paper. The crystals grown from aqueous methanol are orthorhombic, space group P2(1)2(1)2(1), a = 11.843(2), b = 21.493(4), c = 26.676(4)Angstrom and V = 6790 Angstrom(3). Data were collected on a CAD4 diffractometer using MoK2 radiation (lambda = 0.7107 Angstrom) up to Bragg angle theta = 26 degrees. The structure was solved by direct methods and refined by a least-squares procedure to an R value of 6.8% for 3288 observed reflections. There are three crystallographically independent peptide molecules in the asymmetric unit. All the three molecules exhibit extended conformation. The sidechain of the Val(2) residue shows two different conformations. The conformation of the peptide Boc-Phe-Val-OMe is compared with the conformation of Ac-Delta Phe-Val-OH. It is observed that while Boc-Phe-Val-OMe exhibits an extended conformation, Ac-Delta Phe-Val-OH shows a folded conformation. The results of this comparison highlight the conformation constraining property of the Delta Phe residue. Interestingly, even though Boc-Phe-Val-OMe and Ac-Delta Phe-Val-OH are conformationally different, they exhibit similar packing patterns in the solid state. (C) Munksgaard 1995.

Item Type: Journal Article
Publication: International Journal of Peptide & Protein Research
Publisher: Munksgaard Int Publ ltd
Additional Information: Copyright of this article belongs to Munksgaard Int Publ ltd.
Keywords: constrainedpeptides;crystalstructure;dehydrophenylalanine;X-ray diffraction
Department/Centre: Division of Physical & Mathematical Sciences > Physics
Date Deposited: 15 Jun 2011 09:07
Last Modified: 15 Jun 2011 09:07
URI: http://eprints.iisc.ac.in/id/eprint/37440

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