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 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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