T. cruzi alpha-tubulin Blume site top complexes from induced fit docking
Version 1

Zip-archive with top-ranked (by IFDScore) induced fit docking results for dinitroaniline etherphospholipid hybrid compounds 1, 2, 4, 5 and 9 and reference compound trifluraline, docked to the Blume site of a Trypanosoma cruzi alpha-tubulin homology model built on PDB-ID 5ubq. The docking grid was centered on site residue Ala4 (T. cruzi numbering). No results were obtained with compounds 3 and 6-8.

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/6427?version=1

Filename: tcruzi-atub_blume_ifd.zip  Download

Format: Zip file

Size: 594 KB

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Created: 20th Apr 2023 at 13:46

Last updated: 24th Apr 2023 at 13:36

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Version 1 (earliest) Created 20th Apr 2023 at 13:46 by Ina Poehner

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