PDB files of pteridine docking results in TbPTR1 with explicit conserved structural 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 TbPTR1 receptor based on PDB-ID 2x9g with explicit conserved structural 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包，其中收录了所有设计的鳞片状化合物的中性形式及其N1-质子化变体的多模型PDB文件，按照Glide对接评分进行排序，基于PDB-ID 2x9g的TbPTR1受体，并包含显式保守的结构水分子。对接结果是通过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。有关更详细的说明和命名规范，请参阅README文件。