Dataset for identification of peptidomimetics and FDA approved drugs binding to novel allosteric pocket of the IRE1 RNase domain.
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
Resources
| Name |
Format |
Description |
Link |
|
0 |
|
http://data.europa.eu/88u/dataset/oai-zenodo-org-4050117 |
|
0 |
|
http://data.europa.eu/88u/dataset/oai-zenodo-org-4050117 |
Tags
- pharmacophore
- quercitrine
- fda-approved-compounds
- docking
- md-simulations
- allosteric-pocket
- pemetrexed
- ire1-dimer
- rnase-peptide-library