Table 2. SiteHopper similarity scores and the percentages of matched hydrophobic and aromatic interaction field grid points by IsoMIF for selected active site pairs.
Site 1 (PDB-ID, ligand-ID) | Site 2 (PDB-ID, ligand-ID) | SiteHopper scores |
IsoMIF | ||
PatchScore | Shape-Tanimoto | Color-Tanimoto | Matched % hyd, % aro | ||
1gs4, ZK5 | 3tc5, 3T5 | 0.56 | 0.24 | 0.10 | 62.5, 18.8 |
4j7u, YTZ | 4iz0, 2BI | 0.69 | 0.35 | 0.11 | 45.2, 35.5 |
1m8d, H4B | 4a9e, 3PF | 0.69 | 0.36 | 0.11 | 65.0, 10.0 |
3k6l, 2BB | 2jih, 097 | 0.93 | 0.32 | 0.20 | 50.0, 0.0 |
4hkn, LU2 | 2nnl, ERD | 0.87 | 0.33 | 0.10 | 56.8, 29.5 |
3lm5, QUE | 2nnl, ERD | 0.68 | 0.36 | 0.10 | 64.3, 0.0 |
4dgm, AGI | 2nnl, ERD | 0.75 | 0.33 | 0.14 | 73.0, 10.8 |
4dgm, AGI | 4hmh, F94 | 0.75 | 0.38 | 0.12 | 63.6, 21.2 |
4hl5, 15W | 1xo2, FSE | 0.74 | 0.36 | 0.13 | 53.3, 16.7 |