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

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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.

SEEK ID: https://fairdomhub.org/data_files/3851?version=2

Filename: TbDHFR.zip  Download

Format: Zip file

Size: 4.94 MB

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Views: 646   Downloads: 36

Created: 22nd Sep 2020 at 16:18

Last updated: 16th Jul 2021 at 13:26

Last used: 8th Aug 2022 at 06:47

Version History

Version 2 (latest) Created 16th Jul 2021 at 13:26 by Ina Poehner

Updated nomenclature

Version 1 (earliest) Created 22nd Sep 2020 at 16:18 by Ina Poehner

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