PDB files of induced fit docking results for selected reference, N10- and PABA-modified pteridines in TbPTR1 without water molecules

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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 PABA-modified compound 3d 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 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/3855?version=2

Filename: TbPTR1-noHOH.zip  Download

Format: Zip file

Size: 13.3 MB

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Views: 613   Downloads: 43

Created: 22nd Sep 2020 at 16:55

Last updated: 16th Jul 2021 at 13:56

Last used: 22nd May 2022 at 21:09

Version History

Version 2 (latest) Created 16th Jul 2021 at 13:56 by Ina Poehner

Updated nomenclature

Version 1 (earliest) Created 22nd Sep 2020 at 16:55 by Ina Poehner

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