Computational analysis of conformational behavior of cholecystokinin fragments
| Autor: | D. Pattou, Bernard-Pierre Roques, Bernard Maigret, M.-C. Fournie-Zaluski |
|---|---|
| Rok vydání: | 2009 |
| Předmět: |
chemistry.chemical_classification
Protein Conformation Chemistry Stereochemistry Molecular Sequence Data Peptide Biochemistry Electric charge Fluorescence Peptide Fragments Protein structure Molecule Amino Acid Sequence Cholecystokinin Energy Metabolism Monte Carlo Method Peptide sequence Conformational isomerism Software |
| Zdroj: | International Journal of Peptide and Protein Research. 37:440-450 |
| ISSN: | 0367-8377 |
| Popis: | A conformational analysis has been performed on several peptide fragments (CCK4 to CCK7) of the cholecystokinin neuromodulator. The Monte-Carlo Metropolis method was used to explore the conformational space of all these flexible units and different electric charge distributions were introduced in order to mimic pH effects. Results agree reasonably well with experimental data from NMR and fluorescence experiments. The CCK4 fragment displays a peculiar conformational behavior when compared to all other longer peptides with short range interaction between the Trp and Phe aromatic side-chains. Several H-bonded conformers including C- or beta-turns are found for CCK5 to CCK7. These findings are correlated to the central and peripheral actions of these compounds and hypotheses concerning the best possible templates for each one are discussed. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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