T. cruzi alpha-tubulin top complexes from induced fit docking based on trifluraline reference in Blume site
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Zip-archive with top-ranked (by IFDScore) induced fit docking results for each dinitroaniline etherphospholipid hybrid compounds 1-2, 4-5 and 7-8, docked to the resulting complex of reference compound trifluralin in the Blume site of a Trypanosoma cruzi alpha-tubulin homology model built on PDB-ID 5ubq. The docking grid was centered on the trifluralin reference compound (T. cruzi numbering). No results were obtained for compounds 3, 6 and 9.

The 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 2017-1, 2017, Induced Fit Docking Protocol, Glide v11.1 and Prime PSP v4.7).

SEEK ID: https://fairdomhub.org/data_files/6431?version=1

Filename: tcruzi-atub_trifluralin-blume_ifd.zip  Download

Format: Zip file

Size: 596 KB

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Created: 20th Apr 2023 at 15:59

Last updated: 24th Apr 2023 at 15:36

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Version 1 (earliest) Created 20th Apr 2023 at 15:59 by Ina Poehner

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