Table 1. ELIXIR-A Aligned Pharmacophore Cluster Selection.
| best fitness
score |
||||||||
|---|---|---|---|---|---|---|---|---|
| PDB IDa | target | ligand IDb | initial points | refined points | RMSD (Å) | global registration | colored ICP | ref |
| 1YT9 | HIVPR | OIS | 11 | 8 | 0.267 | 15.39% | 65.66% | (57) |
| 2FDE | 385 | 9 | 8 | (58) | ||||
| 1Q84 | ACES | TZ4 | 14 | 5 | 0.256 | 14.65% | 42.15% | (59) |
| 2CEK | N8T | 7 | 3 | (60) | ||||
| 6INL | CDK2 | AJR | 7 | 4 | 0.287 | 30.612% | 31.82% | (61) |
| 4EOR | 4SP | 6 | 4 | (62) | ||||
a
The protein complexes were downloaded from the Protein Data Bank (https://www.rcsb.org).
b
These ligands are the local substrates corresponding to the protein complexes. Detailed information on the ligands is available at https://www.rcsb.org/ligand/(ligand ID).