Table 5.
RMSDs of individual homology models and the best docking poses of QNB versus the target structure
| Whole models | Structurally aligned residues | Binding site free | Binding site docked | QNB | |
|---|---|---|---|---|---|
| ver01 | 5.611 | 1.957 (183) | 2.998 | 2.777 | 4.772 |
| ver02 | 4.366 | 1.668 (238) | 2.277 | 2.036 | 4.879 |
| ver03 | 3.799 | 1.684 (238) | 1.803 | 2.024 | 3.043 |
| ver04 | 3.538 | 1.471 (237) | 1.314 | 0.983 | 1.890 |
| ver05 | 3.861 | 1.462 (238) | 1.305 | 0.918 | 1.549 |
| ver06 | 3.504 | 1.455 (238) | 1.318 | 0.978 | 1.135 |
| ver07 | 2.985 | 1.354 (244) | 1.036 | 0.446 | 0.481 |
| ver08 | 2.824 | 1.080 (254) | 0.785 | 0.402 | 0.523 |
| ver09 | 2.948 | 1.220 (250) | 1.585 | 0.856 | 1.269 |
| ver10 | 2.958 | 1.208 (253) | 1.597 | 1.593 | 1.197 |
| ver11 | 3.141 | 1.451 (229) | 1.942 | 1.268 | 3.502 |
| ver12 | 5.581 | 1.579 (199) | 2.602 | 1.992 | 5.293 |
The values are the RMSDs in Å. The value in parenthesis represents the number of structurally aligned residues by MUSTANG. The binding site is Ser76, Trp99, Asp103, Tyr104, Thr187, Thr190, Tyr 403, Asn404, Tyr 426, and Tyr430 (M2 sequence)