PDB files of induced fit docking results for selected reference, N10- and PABA-modified pteridines in LmPTR1 with explicit conserved structural water molecules

Zip-archive with induced fit docking results for reference compounds methotrexate, 1b and 1c as well as the N10-modified compound 2e in their neutral and N1-protonated variants and the PABA-modified compound 3e in neutral form as individual ligand:receptor complex PDB files. The files are ordered as ranked by Glide docking scores. The LmPTR1 receptor was based on PDB-ID 1e92 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.

本数据集包含由诱导契合对接法生成的针对参考化合物甲氨蝶呤（methotrexate）、1b和1c及其N10修饰的化合物2e在中性及其N1质子化变体以及PABA修饰的化合物3e在中性形式下的单独配体：受体复合物PDB文件。文件按照Glide对接评分进行排序。LmPTR1受体基于PDB-ID 1e92，并包含显式的保守结构水分子的信息。对接结果通过Schrödinger Glide和Prime在诱导契合对接工作流程（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）获得。有关详细信息及命名规范，请参阅README文件。