L. donovani alpha-tubulin M-loop top complexes from induced fit docking
Version 1

Zip-archive with top-ranked (by IFDScore) induced fit docking results for each dinitroaniline etherphospholipid hybrid compound, compound 1-5 and 7-9, docked to the the M-loop region of a Leishmania donovani alpha-tubulin homology model built on PDB-ID 5ubq. The docking grid was centered on the M-loop region residue Leu286 (T. cruzi numbering). No result was obtained for compound 6.

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/6413?version=1

Filename: ldonovani-atub_mloop_ifd.zip  Download

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Size: 896 KB

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Created: 20th Apr 2023 at 10:01

Last updated: 24th Apr 2023 at 13:36

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Version 1 (earliest) Created 20th Apr 2023 at 10:01 by Ina Poehner

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