Russian Journal of Biological Physics and Chemisrty Russian Journal of Biological Physics and Chemisrty АКТУАЛЬНЫЕ ВОПРОСЫ БИОЛОГИЧЕСКОЙ ФИЗИКИ И ХИМИИ 2499-9962 54016 МОЛЕКУЛЯРНАЯ БИОФИЗИКА И ФИЗИКА БИОМОЛЕКУЛ MOLECULAR BIOPHYSICS AND PHYSICS OF BIOMOLECULES МОЛЕКУЛЯРНАЯ БИОФИЗИКА И ФИЗИКА БИОМОЛЕКУЛ COMPARATIVE CONFORMATIONAL ANALYSIS OF HUMAN HEMOKININ-1 MOLECULE ANALOGS СРАВНИТЕЛЬНЫЙ КОНФОРМАЦИОННЫЙ АНАЛИЗ АНАЛОГОВ МОЛЕКУЛЫ ГЕМОКИНИНА-1 ЧЕЛОВЕКА Агаева Г А Agaeva G A gulshen@mail.ru Бакинский государственный университет ru Baku State University ru 25 06 2016 25 06 2016 1 1 148 152 20 06 2016 20 06 2016 https://rusjbpc.ru/en/nauka/article/54016/view

Методом молекулярной механики были исследованы конформационные свойства аналогов молекулы гемокинина-1 человека, в которых каждый из аминокислотных остатков в свою очередь был замещен глицином. В результате расчетов были определены стабильные структуры всех аналогов в виде ограниченного набора низкоэнергетических конформаций. Было показано, что для этих аналогов также как и для молекулы гемокинина-1 энергетически наиболее предпочтительными оказались конформации, характеризующиеся наличием альфа-спирального сегмента на С-конце молекулы. Были определены величины двугранных углов основной и боковых цепей и оценены энергетические вклады внутри и межостаточных взаимодействий во всех оптимальных конформациях аналогов. Сопоставление геометрических и энергетических параметров стабильных структур пептида и его аналогов позволило выявить важность каждого остатка в пространственной укладке молекулы.

By molecular mechanics method have been investigated the conformational properties of human hemokinin-1 (hHK-1) analogs, in which each amino acid of molecule is replaced in turn by glycine. Conformational analysis indicated that the spatial structure of these analogues can be described by set of low-energy conformations. It is shown that monosubstituted analogs as well as native molecule forms energetically favored conformations with alpha helical segment at C-terminate end. Calculations produced the values of all dihedral angles of the backbones and side chains and also energy contributions of intra- and inter-residue interactions energy of preferred conformations of analogs. The comparison of the geometry and energy parameters of stable conformations of native peptide and its analogs permit to determine the important residues for spatial folding of molecule.

 гемокинин-1 человека глинин аналоги конформация теоретический конформационный анализ human hemokinin-1 glycine analog conformation theoretical conformational analysis

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