Table 2. Number of the top 3 scored docking poses within a distance of 6 Å between the SOM and the Cpd I oxygen docked in 120 WT and 120 A477T structures corresponding to the 40 MD centroids for each MD case.
The centroids showing > 6% representativity correspond to a cluster covering at least 6% of the conformers generated along the 250 ns MD simulations.
| Substrate | No of poses into 120 WT centroids | No of poses into 120 A477T centroids | No of poses into WT centroids showing > 6% representativity | No of poses into A477T centroids showing > 6% representativity |
|---|---|---|---|---|
| Diclofenac | 85 | 83 | 8 | 5 |
| Flurbiprofen | 92 | 102 | 12 | 7 |
| Glimepiride | 63 | 72 | 7 | 2 |
| Losartan | 83 | 89 | 7 | 3 |
| Warfarin | 86 | 77 | 10 | 4 |