Zavrtanik Uroš, Hadži San
Department of Physical Chemistry, Faculty of Chemistry and Chemical Technology, University of Ljubljana, 1000 Ljubljana, Slovenia.
Data Brief. 2019 Mar 6;24:103754. doi: 10.1016/j.dib.2019.103754. eCollection 2019 Jun.
A non-redundant data set of nanobody-antigen crystal structures is presented. The data set consists of a collection of cleaned pdb files which can be readily used as an input with most automatic analysis software. The accompanying data also include nanobody amino acid sequences with the annotated CDR regions. In the tabular format, we provide data on the interaction properties for each complex such as number of intermolecular interactions, experimental affinity and changes of the solvent accessible area. We also include the data regarding the surface composition of all nanobody and antigen molecules (surface occurrence of each amino acid type and its secondary structure). The data may be used for further structural bioinformatic studies of nanobodies and as the reference data when performing comparisons with the conventional antibodies.
本文展示了一个非冗余的纳米抗体-抗原晶体结构数据集。该数据集由一组经过清理的pdb文件组成，这些文件可轻松用作大多数自动分析软件的输入。随附数据还包括带有注释的互补决定区（CDR）的纳米抗体氨基酸序列。以表格形式，我们提供了每个复合物的相互作用特性数据，例如分子间相互作用的数量、实验亲和力和溶剂可及面积的变化。我们还包括有关所有纳米抗体和抗原分子表面组成的数据（每种氨基酸类型的表面出现情况及其二级结构）。这些数据可用于纳米抗体的进一步结构生物信息学研究，并在与传统抗体进行比较时作为参考数据。
