PDB files of induced fit docking results for selected reference, N10- and PABA-modified pteridines in TbPTR1 without 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 PABA-modified compound 3d 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 without additional 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及其N10修饰化合物2a和2e在中性及N1质子化变体，以及PABA修饰化合物3d中性形式的单个配体-受体复合物PDB文件。这些文件按照Glide对接得分进行排序。TbPTR1受体基于PDB-ID 2x9g，未添加额外的水分子。对接结果是通过诱导契合对接获得，使用Schrödinger Glide和Prime在诱导契合对接工作流程中进行（Schrödinger, LLC，纽约州纽约市，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。