PDB files of pteridine docking results in LmDHFR without explicit water molecules

Zip-archive with results for reference and all designed pteridines in their neutral and N1-protonated variant as multi-model PDB files, ordered as ranked by Glide docking scores, in the LmDHFR receptor based on the published homology model of LmDHFR (Panecka-Hofman et al. (2017) Biochim Biophys Acta Gen Subj. 1861(12), 3215-3230. DOI: 10.1016/j.bbagen.2017.09.012) without explicit water molecules. Docking results obtained by rigid-body XP docking with Schrödinger Glide (Schrödinger, LLC, New York, NY, Schrödinger Release 2015-4, 2015, Glide v6.9). For further details and naming conventions also refer to the README file.

本数据集包含一个压缩归档文件，其中收录了参考结果以及所有设计的中性以及N1-质子化变体的多模型PDB文件，这些文件按照Glide对接评分的排名顺序排列，基于已发表的LmDHFR受体的同源模型（Panecka-Hofman等，2017年，《生物化学与生物物理学报：分子生物学领域》第1861卷第12期，第3215-3230页。DOI：10.1016/j.bbagen.2017.09.012）。该数据集未包含显式的水分子。对接结果是通过使用Schrödinger Glide（Schrödinger, LLC，纽约州纽约市，Schrödinger Release 2015-4，2015，Glide v6.9）的刚体XP对接获得的。更多细节和命名约定请参阅README文件。