PDB files of induced fit docking results for the reference pteridine MTX in TbDHFR without water molecules

Zip-archive with induced fit docking results for methotrexate in its neutral and N1-protonated variant as individual ligand:receptor complex PDB files. The files are ordered as ranked by Glide docking scores. The TbDHFR receptor was based on PDB-ID 3rg9 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.

包含甲氨蝶呤中性及N1-质子化变体的诱导契合对接结果，以单个配体：受体复合物PDB文件形式存储的ZIP存档。文件按Glide对接得分排序。TbDHFR受体基于PDB-ID 3rg9构建，未添加额外的水分子。对接结果通过Schrödinger Glide和Prime在诱导契合对接工作流程中的诱导契合对接方法获得（Schrödinger, LLC，纽约州纽约市，Schrödinger Release 2015-4，2015，诱导契合对接方案，Glide v6.9和Prime v4.2）。详情及命名规范请参阅README文件。