T. cruzi alpha-tubulin top complexes from induced fit docking based on trifluraline reference in pironetin site
Version 1

Zip-archive with top-ranked (by IFDScore) induced fit docking results for dinitroaniline etherphospholipid hybrid compounds 1-4 and 7-8 docked to the resulting complex of reference compound trifluralin in the pironetin 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 5, 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/6435?version=1

Filename: tcruzi-atub_trifluralin-pironetin_ifd.zip  Download

Format: Zip file

Size: 596 KB

help Creators and Submitter

Views: 86   Downloads: 1

Created: 20th Apr 2023 at 16:14

Last updated: 24th Apr 2023 at 15:36

Annotated Properties
Data format annotations
help Attributions


Version History

Version 1 (earliest) Created 20th Apr 2023 at 16:14 by Ina Poehner

No revision comments

Powered by
Copyright © 2008 - 2023 The University of Manchester and HITS gGmbH