Published September 25, 2020 | Version v1
Dataset Open

Dataset for identification of peptidomimetics and FDA approved drugs binding to novel allosteric pocket of the IRE1 RNase domain.

Authors/Creators

  • 1. University of Gothenburg, Sweden
  • 2. INSERM, Université de Rennes, Sweden

Description

Input files, protein-peptide and ligand docking datasets, and simulation trajectories, compressed in "rar" format. All calculations performed using the Schrödinger 2020-2 / 2020-3 software (modules Glide, Phase, Desmond). 

SI includes folders:

1- "Peptide" folder contains the best peptide "Docking" complexes and "Pharmacophore" models 

2-"Quercitrin" folder contains the molecular "Docking", "MMGBSA" calculations, and "MD" simulation

3-"Pemetrexed" folder contains the molecular "Docking", "MMGBSA" calculations, and "MD" simulation

 

Files

Files (2.4 GB)

Name Size
md5:97f407eecb27e8adf4bfecbd5513493f
2.4 GB Download

Additional details

Funding

European Commission
INSPIRED - Targeting IRE1 in disease 734749