PDB files of induced fit docking results for the reference pteridine MTX in hDHFR with explicit conserved structural 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 hDHFR receptor was based on PDB-ID 1u72 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.

包含甲氨蝶呤及其中性形式和N1质子化变体的诱导契合对接结果的ZIP存档，以单个配体-受体复合物PDB文件的形式呈现。文件按照Glide对接得分排序。hDHFR受体基于PDB编号1u72，并包含显式的保守结构水分子。对接结果是通过Schrödinger Glide和Prime在诱导契合对接工作流程中（Schrödinger, LLC，纽约州纽约市，Schrödinger发布2015-4，2015年，诱导契合对接协议，Glide v6.9和Prime v4.2）获得的。有关详细信息及命名规范，请参阅README文件。