A model study of the IgA hinge region

An exploratory study of selected backbone conformations of MeCO-L-Pro-L-Thr-NH-Me

Michelle A. Sahai, David H. Setiadi, Gregory A. Chass, Emil F. Pai, B. Penke, I. Csizmadia

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Using the principles of multidimensional conformational analysis (MDCA), an approximate geometry for selected conformations of MeCO-Pro-Thr-NH-Me, the central dipeptide of the target sequence of immunoglobulin A protease, an enzyme secreted by pathogenic Neisseria, was determined at the RHF/3-21G level of theory. Type I (αLδL and α LγL) and Type II (εLδ D, εLαD and ε LγD) β-turns were generated. With nine sidechain combinations 18 different Type I β-turn conformations were studied. Similarly, three Type II β-turns: εLδ D, εLαD and ε LγD were investigated each with nine possible sidechain conformations. Therefore, 3×9 structures are expected to yield 27 different Type II β-turn conformations. The conformational and energetic consequences of the optimized conformers are discussed in terms of relative stabilities and degree of backbone twisting or foldedness.

Original languageEnglish
Pages (from-to)311-319
Number of pages9
JournalJournal of Molecular Structure: THEOCHEM
Volume666-667
DOIs
Publication statusPublished - Dec 29 2003

Fingerprint

Neisseria
protease
hinges
Dipeptides
twisting
Hinges
Immunoglobulin A
Conformations
enzymes
Peptide Hydrolases
Enzymes
geometry
Geometry

Keywords

  • Ab initio MO computations
  • Dipeptide
  • Internal hydrogen bonding
  • MeCO-Pro-Thr-NH-ME
  • Proline
  • Threonine

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

A model study of the IgA hinge region : An exploratory study of selected backbone conformations of MeCO-L-Pro-L-Thr-NH-Me. / Sahai, Michelle A.; Setiadi, David H.; Chass, Gregory A.; Pai, Emil F.; Penke, B.; Csizmadia, I.

In: Journal of Molecular Structure: THEOCHEM, Vol. 666-667, 29.12.2003, p. 311-319.

Research output: Contribution to journalArticle

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