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Conformation of cyclic dipeptides from empirical energy calculations

✍ Scribed by R. Chandrasekaran; A. V. Lakshminarayanan; P. Mohanakrishnan; G. N. Ramachandran

Publisher
Wiley (John Wiley & Sons)
Year
1973
Tongue
English
Weight
257 KB
Volume
12
Category
Article
ISSN
0006-3525

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✦ Synopsis

Abstract

Empirical energy calculations on cyclo‐Gly‐X with X‐ Phe, Tyr, Val, and Leu as a function of the side‐chain torsion angles χ indicate that the conformation of minimum energy are characterized by χ~1~ = 60°, χ^2^ = 90° for Phe and Try, χ^1^ = −60° for Val and χ^1^ = −60°, χ^2^ = 180° and χ^1^ = 60° and χ^2^ = 150° for Leu. The minimum energy conformation of cyclo‐Gly‐Phe and cyclo‐Gly‐Val have the side chains of Phe and Val stacked over the poperazinedione ring as suggested by NMR and found for cyclo‐Gly‐Tyr crystal structure. In contrast, the Leu side chain is expected to exist in an extended or a quasi‐folded form.

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