PDB files of pteridine docking results in LmPTR1 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 LmPTR1 receptor based on PDB-ID 1e92 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.

包含参考结果及所有设计型蕨类化合物及其中性及N1-质子化变体的多模型PDB文件归档，按照Glide对接评分排序，基于PDB-ID 1e92的LmPTR1受体，且不包含明确的水分子。对接结果通过Schrödinger Glide（Schrödinger, LLC，纽约州纽约，Schrödinger Release 2015-4，2015，Glide v6.9）的刚体XP对接获得。有关更详细信息及命名规范，请参阅README文件。