Table 2. Comparison of the overall structures and active sites of apocruzain and cruzain complexes available in the PDB.
Alignment and determination of the r.m.s.d. values of apocruzain (PDB entry 6n3s) versus cruzain structures deposited in the PDB were performed in PyMOL. R.m.s.d. values were calculated considering all atoms of the structures.
| R.m.s.d. values for apocruzain versus cruzain structures (Å) | ||
|---|---|---|
| Cruzain structure | Global structures | Active sites |
| 1aim | 0.430 | 0.305 |
| 1ewl | 0.352 | 0.294 |
| 1ewm | 0.360 | 0.291 |
| 1ewo | 0.320 | 0.299 |
| 1ewp | 0.339 | 0.256 |
| 1f2a | 0.298 | 0.264 |
| 1f2b | 0.306 | 0.292 |
| 1f2c | 0.259 | 0.293 |
| 1f29 | 0.289 | 0.242 |
| 1me3 | 0.344 | 0.328 |
| 1me4 | 0.345 | 0.298 |
| 1u9q | 0.286 | 0.237 |
| 2aim | 0.365 | 0.350 |
| 2oz2 | 0.313 | 0.273 |
| 3hd3 | 0.211 | 0.217 |
| 3i06 | 0.263 | 0.275 |
| 3iut | 0.307 | 0.315 |
| 3kku | 0.243 | 0.179 |
| 3lxs | 0.299 | 0.257 |
| 4klb | 0.265 | 0.179 |
| 4pi3 | 0.310 | 0.242 |
| 4qh6 | 0.315 | 0.252 |
| 4w5b | 0.255 | 0.178 |
| 4w5c | 0.346 | 0.317 |
| 4xui | 0.332 | 0.346 |
| Cruzain–MMTS (chain A) | 0.085 | 0.162 |
| Cruzain–MMTS (chain B) | 0.217 | 0.265 |