Analysis of SERM ligand docking and key interactions with human AOX1
| Experimental Rank (Based on IC50) | Compound | O-Mo Distancea(Å) | Key Hydrogen Bonds | Key Rings | Key van der Waals Interactions |
|---|---|---|---|---|---|
| 2 | Bazedoxifene | 4.453 | Glu-888 Asn-1084 MOS | Phe-885 | Ala-919 Ile-1085 |
| 3 | Lasofoxifene | 4.729 | Asn-1084 MOS | — | Ala-919 Ile-1085 |
| 4 | Tamoxifen | 6.143 | — | — | Ile-1085 |
| 5 | Acolbifene | 7.667 | Asn-1084 | — | Ile-1085 |
| 1 | Raloxifene | 10.039 | Lys-893 Glu-1270 | — | — |
MOS, dioxothiomolybdenum (VI) ion.
↵a Distance between the ligand central oxygen atom and the molybdenum cofactor.