Golovanov A P, Arsen'ev A S
Bioorg Khim. 1995 Aug;21(8):571-9.
A set of 19 conformations of the neurotoxin II from Naja naja oxiana was determined by conformational energy minimization using constraints derived from experimental 1H NMR data. The pairwise average root-mean-square deviations were 0.86 A for the backbone heavy atoms and 1.48 A for all heavy atoms of these conformations. A model of the neurotoxin II dimer is proposed to account for the relatively slow deuterium exchange rates of the Val45 and Leu51 amide protons, which are exposed to the solvent in the calculated conformations of monomeric neurotoxin II. Both the monomeric and dimeric models of neurotoxin II may be useful for detailed studies of the functional, hydrophobic, and electrostatic properties of this molecule.
利用从实验性1H NMR数据推导的限制条件，通过构象能量最小化确定了一组来自中亚眼镜蛇的神经毒素II的19种构象。这些构象的主链重原子的成对平均均方根偏差为0.86 Å，所有重原子的成对平均均方根偏差为1.48 Å。提出了神经毒素II二聚体的模型，以解释Val45和Leu51酰胺质子相对较慢的氘交换速率，这些质子在单体神经毒素II的计算构象中暴露于溶剂中。神经毒素II的单体和二聚体模型对于详细研究该分子的功能、疏水和静电性质可能都有用。
