6533b832fe1ef96bd129a334
RESEARCH PRODUCT
Conformational investigation of alpha,beta-dehydropeptides. XIII. Conformational properties of N-acetyl-alpha,beta-dehydrovaline N',N'-dimethylamide.
Małgorzata A. BrodaDawid SiodłakAnna E. KoziolBarbara RzeszotarskaEdyta Kołodziejczyksubject
Models MolecularProtein ConformationStereochemistryMolecular ConformationAb initioAlpha (ethology)ValineCrystal structureCrystallography X-RayAmidesGeneral Biochemistry Genetics and Molecular BiologyCrystallographyResidue (chemistry)chemistry.chemical_compoundchemistryAmideX-ray crystallographyThermodynamicsMoleculeCrystallizationPeptidesBeta (finance)description
The crystal structure of Ac-DeltaVal-NMe(2) (DeltaVal = alpha,beta-dehydrovaline) was determined by X-ray crystallography. The found angles phi = -60 degrees and psi = 125 degrees correspond exactly to the respective values of the (i + 1)th residue in idealised beta-turn II/VIa. Ab initio/DFT studies revealed that the molecule adopts the angle psi restricted only to about |130 degrees | and very readily attains the angle phi = about -50 degrees. This is in line with its solid-state conformation. Taken together, these data suggest that the DeltaVal residue combined with a C-terminal tertiary amide is a good candidate at the (i + 1)th position in a type II/VIa beta-turn.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2004-03-31 | Acta Biochimica Polonica |