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 N10-modified compound 2c and merged-series compound 5e 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 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.
Creators
Submitter
Views: 2203 Downloads: 80
Created: 22nd Sep 2020 at 14:48
Last updated: 16th Jul 2021 at 11:42
Version History
Version 2 (latest) Created 16th Jul 2021 at 11:42 by Ina Poehner
Updated nomenclature
Version 1 (earliest) Created 22nd Sep 2020 at 14:48 by Ina Poehner
No revision comments