PDB files of pteridine docking results in LmDHFR without explicit water molecules

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Zip-archive with results for reference and all designed pteridines in their neutral and N1-protonated variant as multi-model PDB files, ordered as ranked by Glide docking scores, in the LmDHFR receptor based on the 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 explicit water molecules. Docking results obtained by rigid-body XP docking with Schrödinger Glide (Schrödinger, LLC, New York, NY, Schrödinger Release 2015-4, 2015, Glide v6.9). For further details and naming conventions also refer to the README file.

SEEK ID: https://fairdomhub.org/data_files/3841?version=2

Filename: LmDHFR.zip  Download

Format: Zip file

Size: 350 KB

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Views: 558   Downloads: 33

Created: 22nd Sep 2020 at 14:42

Last updated: 16th Jul 2021 at 16:58

Last used: 23rd May 2022 at 09:03

Version History

Version 2 (latest) Created 16th Jul 2021 at 16:58 by Ina Poehner

Updated nomenclature

Version 1 (earliest) Created 22nd Sep 2020 at 14:42 by Ina Poehner

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