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Conformational investigation of alpha,beta-dehydropeptides. XIII. Conformational properties of N-acetyl-alpha,beta-dehydrovaline N',N'-dimethylamide

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Siodlak D., Rzeszotarska B., Broda M. A., Koziol A. E., Kolodziejczyk E.

Acta Biochimica Polonica

2004

tom 51

nr 1

The crystal structure of Ac-ΔVal-NMe2 (ΔVal = a,β-dehydrovaline) was determined by X-ray crystallography. The found angles φ = -60o and Ψ = 125° correspond exactly to the respective values of the (i + 1)th residue in idealised yS-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.

Ograniczanie wyników

1 Acta Biochimica Polonica

1 Broda M. A.

1 Kolodziejczyk E.

1 Koziol A. E.

1 Rzeszotarska B.

1 Siodlak D.

1 2004

Wyniki wyszukiwania

Conformational investigation of alpha,beta-dehydropeptides. XIII. Conformational properties of N-acetyl-alpha,beta-dehydrovaline N',N'-dimethylamide