Table 5. HADDOCK docking statistics for ensemble 20 lowest-energy DolP-DPC micelle solution structures calculated.
| Experimental parameters* | |
|---|---|
| Ambiguous distance restraints | 19 including NH of I20, G120-T130, V132-Q135, T138, S139, and NHε of W127 |
| Number of flexible residues† | 50 (I20-V45 (flexible linker as ascertained by NMR), A74, G120-I128, K131-R133, Q135-L137, V142-S145, I173,S178-V180) |
| Atomic pairwise RMSD (Å) | |
| All backbone | |
| Flexible interface backbone | |
| Intermolecular energies (kcal.mol−1) | |
| Evdw | −100.81 ± 7.74 |
| Eelec | −231.67 ± 64.14 |
| Erestraints | 22.30 ± 4.29 |
| Buried surface area (Å2) | 2186.78 ± 133.277 |
* deduced from intensity reductions observed in presence of 5-doxl derivative.
† according to their surface accessibility and the chemical shift perturbation in presence of DPC/CHAPS.