DrugReposER

Drug ReposER facilitates the searching and comparisons of amino acid side chain arrangements that are similar to those found in drug binding sites and can be used a starting point to identify and explore potential targets for drug repurposing.

Three search options are provided:
1. Searching existing PDB structures for amino acid 3D patterns similar to known drug binding interfaces
2. Searching for binding interfaces of a drug molecule
3. Searching a user provided PDB structure for amino acid 3D patterns similar to known drug binding interfaces

Each entry and search results can be visualized using the integrated NGL viewer. Scripts for molecular docking in UCSF Chimera for search results can also be downloaded.

Citation for referencing Drug ReposER:
Ab Ghani, N. S., Ramlan, E. I., & Firdaus-Raih, M. (2019). Drug ReposER: a web server for predicting similar amino acid arrangements to known drug binding interfaces for potential drug repositioning. Nucleic acids research, 47(W1), W350-W356. HTML, PDF.

Please email info@mfrlab.org for help or if you've detected any problems with the search.

The COVID-19 Resource is now available. Click here to go to the resource site.

Search for amino acid arrangements similar to known drug binding sites in known target structures / protein-drug complexes

Determine whether the query PDB ID or PDB bound to query ligand ID contains similar patterns of amino acids to binding interfaces for known drug molecules (potential role in repurposing strategies)

(Browse all matched proteins)
(Browse all matched ligands)

Search for drug binding interfaces in protein-drug complexes
(Number of protein-drug complexes in the dataset: 2168)

(Browse all protein-drug complexes)
(Browse all ligands)
(Browse all drugs)

Residue arrangements in query structure similar to a known drug binding site
(Searching a protein structure for potential 3D drug binding patterns)

View the precomputed results for 7ocf:(View)