PDB files of induced fit docking results for selected reference, N10- and Tail-modified pteridines in LmPTR1 without 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 N10-modified compound 2a and Tail-modified compounds 4e, 4f, 4i and 4j 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 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、1b和1c及其N10修饰的化合物2e的中性及N1质子化变体，以及N10修饰的化合物2a和尾修饰化合物4e、4f、4i和4j的中性形式作为单独的配体：受体复合物PDB文件，所构成的压缩存档。文件按照Glide对接得分进行排序。LmPTR1受体基于PDB-ID 1e92构建，未添加额外的水分子。对接结果通过诱导契合对接（Induced Fit Docking）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，纽约，Schrödinger发布2015-4，2015年，诱导契合对接协议，Glide v6.9和Prime v4.2）。详细信息及命名规范请参考README文件。