Pharmacophore | Fingerprint Index | QSAR coefficient | |||
---|---|---|---|---|---|
Type | Amino acid | Liganda | Steroid | Generalized | |
Hydrogen bond | Ala306 | Any donor | FP1 | 0.296 | 0.229 |
Hydrogen bond | Asp309 | Any acceptor | FP2 | 0.679 | 0.621 |
Hydrogen bond | Thr310 | Any acceptor | FP3 | 0.791 | 0.710 |
Hydrogen bond | Met374 | Keto or ether oxygen | FP4 | 0.823 | 0.821 |
Hydrogen bond | Met374 | Nitrile nitrogen | FP5 | NA | 1.278 |
Hydrogen bond | Met374 | Narc nitrogen | FP6 | NA | 2.237 |
Heme–iron interaction | Heme–iron | 19-OH, 19 = O, C19 | FP7 | 0.721 | 0.724 |
Coordination | Heme–iron | Narc | FP8 | NA | 38.587Δf(r)S + 3.931 |
log P C | Hydrophobic residues | Hydrophobic surface | FP9 | 2.234 | 1.969 |
Intercept | NAb | NA | NA | 0.270 | 0.755 |