| Statistics | Number | Description | Download |
|---|---|---|---|
| PDB-drug complexes | 3112 | All PDB structures found in the database and the description of their Ligand ID and DrugBank ID. | Download (.txt) |
| All PDB structures found in the database and the description of PDB ligand ID, macromolecule, source organism, classification and Pfam annotation. | Download (.txt) | ||
| Binding interfaces | 6171 | All PDB-drug interaction derived from PDB with distance cut-off of 4.0Å, with description of each PDB structure and details on binding residues. | Download (.csv) |
| PDB Ligand ID | 510 | All PDB Ligand IDs found in the database, that mapped to DrugBank ID as derived from PDB-drug mappings, and their description on ligand name and molecular weight. | Download (.txt) |
| Drugbank ID | 495 | All Drugbank IDs found in the database, that mapped to PDB Ligand ID as derived from PDB-drug mappings, and their description on protein target. | Download (.txt) |
| PDB-drug mappings derived from RCSB web server interface, with description on drug name, DrugBank ID, PDB Ligand ID, protein targets and representative PDB IDs. | Download (.csv) | ||
| All DrugBank IDs found in the database and their indication. | Download (.txt) |
Adequate sequence and/or fold similarities with known drug target may indicate the availability of these proteins as available drug target due to relatedness between these proteins in term of function.
In certain cases, proteins with insufficient sequence and/or fold similarities as known drug target may potentially have similar arrangement of residues important for drug binding activity, despite their difference in function. The structural similarity can be inferred through local structural similarity searches or binding site comparison. These proteins thus can be regarded as potential drug target for readily known drug and can be further suggested for drug repurposing strategies.
| Residue number | Sequence identity < 30% | Fold Z-score < 2.0 | Sequence identity < 30% and Fold Z-score < 2.0 |
|---|---|---|---|
| 3 | |||
| 4 | |||
| 5 | |||
| 6 | |||
| 7 | |||
| 8 | |||
| 9 | |||
| 10 | |||
| 11 | |||
| 12 |