contact-geometry

Datasets of van der Waals interaction geometry from both protein self-interactions and protein-ligand interactions. We identified van der Waals interactions using PROBE in a set of non-redundant protein structures and a set of protein-ligand structures and categorized them based on various properties. Within each category, we aligned all observed contacts based on amino acid backbone. We analyzed this data in a manuscript that is currently under review and release the data here for broader use.涵盖蛋白质自身相互作用与蛋白质-配体相互作用的范德华相互作用几何结构（van der Waals interaction）数据集。本研究通过PROBE工具，在一组非冗余蛋白质结构集与一组蛋白质-配体结构集中识别范德华相互作用，并基于多项属性对其进行分类。在每个分类中，我们基于氨基酸主链对所有观测到的相互作用接触进行了比对对齐。本研究的相关稿件目前处于审稿阶段，本次在此公开该数据集以供更广泛的科研应用。