TABLE 5.
Prediction of structural damages and structure stability of the mutant propeller domains
| Mutation | Bladea | Locationb | Statec | Result from Missence 3D | Result from DynaMutd |
|---|---|---|---|---|---|
| E455G | I | BC loop | Exposed | Not damaging | +0.140 |
| N458D | I | BC loop | Exposed | Not damaging | −0.664 |
| A481C | II | DA loop | Buried | Not damaging | −0.230 |
| T535A | III | Strand A | Exposed | Not damaging | +0.116 |
| Y616S | V | DA loop | Exposed | Not damaging | −3.063 |
| L618V | V | DA loop | Buried | Not damaging | −0.865 |
| A621G | V | DA loop | Exposed | Not damaging | −0.148 |
| L663I | V | DA loop | Exposed | Not damaging | +0.073 |
| N672I | VI | DA loop | Buried | Not damaging | +0.180 |
a
Blade refers to the six Kelch-repeat motifs of the PfK13 propeller domain, labeled I to VI.
b
Mutations are either located on strands (innermost, strand A; outermost, strand D) (Fig. 2). Each loop connects two strands; for example, the DA loop connects strand D with the strand A of the next blade.
c
A position is supposed to be exposed to the solvent when it exhibited relative solvent accessibility ≥ 16%.
d
Values correspond to the folding free energy (ΔΔG), expressed in kcal/mol. Negative and positive values suggest destabilizing and stabilizing effects, respectively.