Published December 9, 2019 | Version v1
Dataset Open

Peptidomimetics-based identification of FDA approved compounds inhibiting IRE1 activity: Simulation Data

Authors/Creators

  • 1. Univ de Rennes
  • 2. Univ of Gothenburg
  • 3. NUI Galway
  • 4. Univ de Lorraine
  • 5. Univ of Adelaide
  • 6. University of Gothenburg

Description

Protocols and data sets for docking and MD simulations of Methotrexate, Cefoperazone, Folinic acd and Folic acid interaction with IRE1. All docking data based on Glide (Schrödinger), and all MD simulations are based on the Gromacs software. 2D interaction maps from the initial docking of the four molecules to the four Lysine sites, and from snapshots every 100 ns of the 500 ns MD simulations of the molecules interacting with Lys599 (kinase site) and Lys907 (RNase site). 2D interaction maps produced using Schrödinger. 

Notes

This work was supported by grants from Institut National du Cancer (INCa; PLBIO), Agence Nationale de la Recherche (ANR in the framework of ERANET; ERAAT) and Fondation pour la Recherche Médicale (FRM; Equipe labellisée 2018) to EC. DD, CC, AS, LAE and EC are funded by EU H2020 MSCA ITN-675448 (TRAINERS) and MSCA RISE-734749 (INSPIRED) grants. The Swedish Research Council (VR) and the Swedish National Infrastructure for Computing (SNIC) are gratefully acknowledged for funding and allocations of computing time at the C3SE and PDC supercomputing centers, respectively (LAE).

Files

2D Maps.pdf

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