PDB files of pteridine docking results in hDHFR with explicit conserved structural 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 hDHFR receptor based on PDB-ID 1u72 with explicit conserved structural 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/3839?version=2

Filename: hDHFR-cW.zip  Download

Format: Zip file

Size: 423 KB

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Views: 655   Downloads: 35

Created: 22nd Sep 2020 at 14:20

Last updated: 16th Jul 2021 at 14:59

Last used: 13th Aug 2022 at 00:37

Version History

Version 2 (latest) Created 16th Jul 2021 at 14:59 by Ina Poehner

Updated nomenclature

Version 1 (earliest) Created 22nd Sep 2020 at 14:20 by Ina Poehner

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