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2004 | 51 | 1 | 145-152
Article title

Conformational investigation of α,β-dehydropeptides. XIII. Conformational properties of N-acetyl-α,β-dehydrovaline N',N'-dimethylamide.

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Abstracts
EN
The crystal structure of Ac-ΔVal-NMe2 (ΔVal = α,β-dehydrovaline) was determined by X-ray crystallography. The found angles φ = -60° and ψ = 125° correspond exactly to the respective values of the (i + 1)th residue in idealised β-turn II/VIa. Ab initio/DFT studies revealed that the molecule adopts the angle ψ restricted only to about |130°| and very readily attains the angle φ = about -50°. This is in line with its solid-state conformation. Taken together, these data suggest that the ΔVal residue combined with a C-terminal tertiary amide is a good candidate at the (i + 1)th position in a type II/VIa β-turn.
Publisher

Year
Volume
51
Issue
1
Pages
145-152
Physical description
Dates
published
2004
received
2003-10-31
revised
2004-02-17
accepted
2004-03-08
Contributors
  • Institute of Chemistry, University of Opole, Opole, Poland
  • Institute of Chemistry, University of Opole, Opole, Poland
  • Institute of Chemistry, University of Opole, Opole, Poland
  • Faculty of Chemistry, Maria Curie-Skłodowska University, Lublin, Poland
  • nstitute of Physical Chemistry, Polish Academy of Sciences, Warszawa, Poland
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.bwnjournal-article-abpv51i1p145kz
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