Data files

Zip-archive with top-ranked (by IFDScore) induced fit docking results for each dinitroaniline etherphospholipid hybrid compound, compound 1-9, docked to the N-loop region of a Leishmania infantum alpha-tubulin homology model built on PDB-ID 5ubq. The docking grid was centered on the N-loop region residue Phe49 (T. cruzi numbering).

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 ...

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 interface region between two neighboring alpha-tubulin monomers of Leishmania infantum; alpha-tubulin homology models were built on PDB-ID 5ubq and two monomeric models were aligned to neighboring protofilaments of the original PDB-ID 5ubq to construct an interface-model receptor. The docking grid was centered on the M-loop region ...

Zip-archive with top-ranked (by IFDScore) induced fit docking results for each dinitroaniline etherphospholipid hybrid compound, compound 1-9, docked to the M-loop region of a Trypanosoma brucei alpha-tubulin homology model built on PDB-ID 5ubq. The docking grid was centered on the M-loop region residue Leu286 (T. cruzi numbering).

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 ...

Zip-archive with top-ranked (by IFDScore) induced fit docking results for each dinitroaniline etherphospholipid hybrid compound, compound 1-9, docked to the N-loop region of a Trypanosoma brucei alpha-tubulin homology model built on PDB-ID 5ubq. The docking grid was centered on the N-loop region residue Phe49 (T. cruzi numbering).

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 ...

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 ...

Zip-archive with top-ranked (by IFDScore) induced fit docking results for each dinitroaniline etherphospholipid hybrid compound, compound 1-9, docked to the N-loop region of a Leishmania donovani alpha-tubulin homology model built on PDB-ID 5ubq. The docking grid was centered on the N-loop region residue Phe49 (T. cruzi numbering).

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 ...

Zip-archive with top-ranked (by IFDScore) induced fit docking results for each dinitroaniline etherphospholipid hybrid compound, compound 1-9, docked to the interface region between two neighboring alpha-tubulin monomers of Leishmania donovani; alpha-tubulin homology models were built on PDB-ID 5ubq and two monomeric models were aligned to neighboring protofilaments of the original PDB-ID 5ubq to construct an interface-model receptor. The docking grid was centered on the M-loop region residue ...

Leishmania infantum multimeric alpha-tubulin protein receptor for docking studies, generated by alignment of two identical models of L. infantum alpha-tubulin on template 5ubq alpha-tubulin chains of two neighboring protofilaments (A, C).

Trypanosoma brucei multimeric alpha-tubulin protein receptor for docking studies, generated by alignment of two identical models of T. brucei alpha-tubulin on template 5ubq alpha-tubulin chains of two neighboring protofilaments (A, C).

Trypanosoma cruzi multimeric alpha-tubulin protein receptor for docking studies, generated by alignment of two identical models of T. cruzi alpha-tubulin on template 5ubq alpha-tubulin chains of two neighboring protofilaments (A, C).

Leishmania donovani multimeric alpha-tubulin protein receptor for docking studies, generated by alignment of two identical models of L. donovani alpha-tubulin on template 5ubq alpha-tubulin chains of two neighboring protofilaments (A, C).

Collected PDB-files of homology models of alpha-tubulin, all based on T. thermophila tubulin PDB-ID 5ubq, chain A:

Includes models of the following dinitroaniline herbicide sensitive species (UniProt ID in brackets):

• C. reinhardtii (P09204)
• E. indica (O22347)
• L. donovani (I3W8N6)
• L. infantum (E9AGJ8)
• L. major (Q4QGC5)
• P. falciparum (P14642)
• S. viridis (Q65C79)
• T. brucei (Q4GYY5)
• T. cruzi (Q27352)
• T. gondii (P10873)
• Z. mays (P14640)

Includes models of the following dinitroaniline ...

This archive contains all results of the PIPSA analysis run in zipped form. It contains the following subfolders:

• apbs: Computed electrostatic potential grids, all log files and similarity matrices for the full protein and all sites.
• pdb2pqr: PQR files: conversion results after processing uploaded PDB files with pdb2pqr
• pdbs: Original uploaded PDB files

The following sites have been analyzed (provided are site center (based on T. cruzi model, Ca of the residue) and the sphere radius):

Blume ...

Clustal Omega multiple sequence alignment result for selected alpha-tubulins in FASTA format with gaps. Species and corresponding Uniprot identifiers can be found in the FASTA file.

The following species (Uniprot ID, dinitroaniline-sensitive/resistant) were considered:

• Trypanosoma cruzi (Q27352, sensitive)
• Trypanosoma brucei brucei (Q4GYY5, sensitive)
• Leishmania infantum (E9AGJ8, sensitive)
• Leishmania donovani (I3W8N6, sensitive)
• Leishmania major (Q4QGC5, sensitive)
• Toxoplasma gondii ...

Clustal Omega multiple sequence alignment result for selected beta-tubulins in FASTA format with gaps. Species and corresponding Uniprot identifiers can be found in the FASTA file.

The following species (Uniprot ID, dinitroaniline-sensitive/resistant) were considered:

• Trypanosoma cruzi (Q8STF3, sensitive)
• Trypanosoma brucei brucei (Q4GYY6, sensitive)
• Leishmania infantum (A4HZJ3, sensitive)
• Leishmania donovani (I3W8N7, sensitive)
• Leishmania major (Q4QBZ6, sensitive)
• Toxoplasma gondii ...

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