Ligand- and Structure-Based Approaches of Escherichia coli FabI inhibition by triclosan derivatives: from chemical similarity to protein dynamics influence

Data related to the publication:

Ligand- and Structure-Based Approaches of Escherichia coli FabI inhibition by triclosan derivatives: from chemical similarity to protein dynamics influence.

The files include raw trajectory files (five replicates REP1 - 5, 200 ns each) of the Desmond MD simulations of different TCL deriviatives within the active site of Enoyl-acyl carrier protein reductase (FabI) from Escherichia coli.

13-TCL - neutral states simulations of Triclosan

TCLn - represents the simulations with the anionic state of Triclosan

41n- represents the simulations of compound 41 in its neutral state

14-41 - represents the simulations of compound 41 in its anionic state

24- represents the simulation of compound 24 

24n- represents the simulation of compound 24  in its anionic state

37- represents the simulation of compound 37

37n - represents the simulation of compound 37 in its anionic state

FabI simulations without the inhibitor, but in presence of the cofactor, are also available.

 (trajectory format is out.cms and the full trj files, Schrödinger, LLC, New York, NY, 2018-2019, more details on the materials and methods section of the respective publication).

Additionally, the summary of all chemical similarity models (AUC and enrichment values) can be found in the respective xlsx file (supportingInformation_CSM)