PDB files of induced fit docking results for the reference pteridine MTX in LmDHFR 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 LmDHFR receptor was based on a published homology model of LmDHFR (Panecka-Hofman et al. (2017) Biochim Biophys Acta Gen Subj. 1861(12), 3215-3230. DOI: 10.1016/j.bbagen.2017.09.012) 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/3850?version=2

Filename: LmDHFR.zip  Download

Format: Zip file

Size: 2.29 MB

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Created: 22nd Sep 2020 at 15:51

Last updated: 16th Jul 2021 at 12:31

Last used: 7th Aug 2022 at 23:54

Version History

Version 2 (latest) Created 16th Jul 2021 at 12:31 by Ina Poehner

Updated nomenclature

Version 1 (earliest) Created 22nd Sep 2020 at 15:51 by Ina Poehner

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