6533b823fe1ef96bd127ebe1
RESEARCH PRODUCT
Conformational properties of N-acetyl-L-alanine N',N'-dimethylamide
Dawid SiodłakBarbara RzeszotarskaMałgorzata A. Brodasubject
Models MolecularAlkylationProtein ConformationStereochemistryMolecular ConformationAb initioCalorimetryN-acetyl-L-alanineGeneral Biochemistry Genetics and Molecular Biologyab initio/DFT calculationschemistry.chemical_compoundResidue (chemistry)AmideN-alkylpeptidesPeptide designAlanineHydrogen bondN′N′-dimethylamidesAmidesβ-turnsDipoleCrystallographyAlanine derivativechemistryThermodynamicsPeptidesdescription
Ab initio/DFT analysis of the conformational properties of free Ac-Ala-NMe(2) (N-acetyl-L-alanine-N',N'-dimethylamide) in terms of the N-H.O, N-H.N, C-H.O hydrogen bonds and C(delta+) = O(delta-) dipole attractions was performed. The Ala residue combined with the C-terminal tertiary amide prefers an extended conformation and that characteristic of the (i + 1)th position of the betaVIb turn. These can be easily remodelled into a structure compatible with the (i + 1)th position of the betaII/betaVIa turn. The residue has also the potential to adopt the conformation accommodated at both central positions of the betaIII/betaIII' turn or the (i + 1)th position of the betaI/beta'I turn.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2004-03-31 | Acta Biochimica Polonica |