title: In silico conformational analysis of the short-sequence hypomurocin a peptides.
abstract: In this theoretical study, a conformational analysis was performed on short-sequence hypomurocin A peptides, in order to identify their characteristic structural properties. For each hypomurocin A molecule, not only the backbone conformations, but also the side-chain conformations were examined. The results indicated that certain tetrapeptide units could be characterized by types I and III β-turn structures, and considering the helical conformations, it could be concluded that the hypomurocin A peptides showed a preference for the 310-helical structure over the α-helical structure. Beside the backbone conformations, the side-chain conformations were investigated, and the preferred rotamer states of the side-chains of amino acids were determined. Furthermore, the occurrence of i ← i + 3 and i ← i + 4 intramolecular H-bonds was studied, which could play a role in the structural stabilization of β-turns and helical conformations. On the whole, our theoretical study supplied a comprehensive characterization of the three-dimensional structure of short-sequence hypomurocin A peptides.
authors.affiliation: Institute of Biophysics, Biological Research Centre, Hungarian Academy of Sciences, Temesvári Körút 62, Szeged 6726, Hungary ; Department of Medical Chemistry, Faculty of Medicine, University of Szeged, Dóm Tér 8, Szeged 6720, Hungary.
authors.forename: Zoltán
authors.initials: Z
authors.lastname: Násztor
authors.affiliation: Institute of Biophysics, Biological Research Centre, Hungarian Academy of Sciences, Temesvári Körút 62, Szeged 6726, Hungary.
authors.forename: János
authors.initials: J
authors.lastname: Horváth
authors.affiliation: Institute of Biophysics, Biological Research Centre, Hungarian Academy of Sciences, Temesvári Körút 62, Szeged 6726, Hungary ; Department of Microbiology, Faculty of Science and Informatics, University of Szeged, Közép Fasor 52, Szeged 6726, Hungary.
authors.forename: Balázs
authors.identifier: 0000-0002-0681-0819
authors.initials: B
authors.lastname: Leitgeb