PDB files of induced fit docking results for selected reference, N10- and merged-series pteridines in TbPTR1 with explicit conserved structural water molecules

Zip-archive with induced fit docking results for reference compounds methotrexate and 1b as well as the N10-modified compounds 2a and 2e in their neutral and N1-protonated variants and the N10-modified compound 2c and merged-series compound 5e in neutral form as individual ligand:receptor complex PDB files. The files are ordered as ranked by Glide docking scores. The TbPTR1 receptor was based on PDB-ID 2x9g with explicit conserved structural water molecules. Docking results were obtained by Induced Fit docking with Schrödinger Glide and Prime in the Induced Fit docking workflow (Schrödinger, LLC, New York, NY, Schrödinger Release 2015-4, 2015, Induced Fit Docking Protocol, Glide v6.9 and Prime v4.2). For details and naming conventions also refer to the README file.

包含参考化合物甲氨蝶呤和1b以及N10修饰化合物2a和2e的中性及N1质子化变体，以及N10修饰化合物2c和合并系列化合物5e的中性形式的单个配体：受体复合物PDB文件，该压缩包采用诱导契合对接方法生成。文件按照Glide对接评分进行排序。TbPTR1受体基于PDB-ID 2x9g，并包含明确的保守结构水分子。对接结果是通过Schrödinger Glide和Prime在诱导契合对接工作流程中获得的（Schrödinger, LLC，纽约，纽约，Schrödinger Release 2015-4，2015，诱导契合对接协议，Glide v6.9和Prime v4.2）。有关详细信息及命名规范，请参阅README文件。