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A New Method for Mapping the Molecular Surface of a Protein Structure Using a Spherical Self-Organizing Map

机译：使用球形自组织图映射蛋白质结构分子表面的新方法

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摘要

A spherical self-organizing map (SSOM) was applied for mapping the molecular surface of a protein structure on a spherical structure. The active site of the X-ray crystal structure ofbeta2 receptor protein was used for this purpose. After mapping the molecular surface points and assigning the associated molecular electrostatic potential (MEP) values, the original 3D structure of the active site was well reproduced by the SSOM. In order to validate thegeometrical transformation and the resulting MEP distribution, the molecular surfaces of twenty (32 ligands were mapped on the established SSOM sphere. The MEP values of two spheres derived from the ligand and the (32 receptor protein were compared. In almost all cases of strong ligands, the two spheres had a moderate negative correlation.
机译：球形自组织图（SSOM）用于将蛋白质结构的分子表面映射到球形结构上。 beta2受体蛋白的X射线晶体结构的活性位点用于此目的。在绘制了分子表面点并分配了相关的分子静电势（MEP）值之后，SSOM很好地复制了活性位点的原始3D结构。为了验证几何变换和所得的MEP分布，在已建立的SSOM球面上绘制了二十个（32个配体）的分子表面。比较了两个来自该配体和（32个受体蛋白）的球的MEP值。在强配体的情况下，两个球具有中等程度的负相关。

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