Summary of covalent docking scores for INF
| P450 Isoform | Residue | PDB/Cluster ID | Docking Score | Minimum Distance between INF and F-F’ Loop (□ □ □) |
|---|---|---|---|---|
| CYP3A4 | Cys239 | 4I4Hb | -4.7a | 3.1 |
| 4I3Qb | -4.6 | 3.3 | ||
| 4K9Wb | -4.4 | 3.0 | ||
| 5A1Pb | -4.1 | 3.3 | ||
| 3NXUb | -4.1 | 3.3 | ||
| 1TQNb | -3.4 | 3.1 | ||
| CYP3A5 | Ser239 | Cluster-13b | -5.4a | 3.1 |
| Cluster-18c | -3.6 | 3.2 |
aPDB/Cluster ID with best covalent docking score for a given residue position.
bF-F’ loop in closed conformation (see Discussion).
cF-F’ loop in open conformation (see Discussion).