Puckering transition of 4-substituted proline residues

Article Abstract:

The puckering transition of 4-substituted proline residues by electron-withdrawing groups with trans and cis prolyl peptide bonds is studied by adiabatic optimizations along the torsion angle chi(super 1) of the prolyl ring at the HF/6-31+G(d) level. It is observed that the puckering transition of the prolyl ring for Hyp and Flp residues proceeds from a down-puckered conformation to an unpuckered one through the transition state with an envelope form having the N atom at the top of the envelope.

Potential energy

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Conformational preference and cis-trans isomerization of 4(R)-substituted proline residue

Article Abstract:

A study to determine the effects of the 4(R)-substitution on prolyl ring by electron-withdrawing group on the conformational preference and prolyl cis-trans isomerization in the gas phase, chloroform and water is conducted. The results reveal that the 4(R)-substitution by electron-withdrawing groups did not affect significant changes in backbone torsion angles as well as endocyclic torsion angle in the prolyl ring.

Peptides, Isomerization

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Puckering transition of proline residue in water

Article Abstract:

The puckering transition of the proline residue with trans and cis prolyl peptide bonds is examined by optimizations along the torsion angle of the prolyl ring by using quantum-chemical methods in water. It is shown that the favorable or steric interactions by neighboring residues are responsible for the stabilization of the transition-state-like ring structures in the proteins.

Methods, Usage, Electric properties, Quantum theory, Quantum mechanics, Protein binding, Structure

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