Table 9 Tabular representation of PROVEAN, SIFT and PolyPhen-2 scores along with Gibb’s free energy, entropy values and Ramachandran plot details for studied variants which fall at 94 position of SOD1 protein
From: Does conserved domain SOD1 mutation has any role in ALS severity and therapeutic outcome?
Mutation | ΔΔG ENCoM (kcal/mol) | Stability | ΔΔSVib ENCoM (kcal.mol−1.K−1) | Mol flex | Provean | RI | Eff. | SIFT | Eff | Pphen2 | Eff. | Reg. | QM | Cβ | All Atoms | Solv | Tor |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Wild Type | 0.93 | 2.41 | −1.29 | −0.13 | 0.58 | ||||||||||||
G94S | 0.27 | D | −0.335 | Dec. | −5.33 | 7 | Dis | 0.05 | Tol | 0.856 | Pos. D | 4 | 2.17 | 2.68 | −0.93 | 0.28 | 1.67 |
G94R | 0.25 | D | −0.315 | Dec. | −7.22 | 8 | Dis | 0 | APF | 1 | Pro. D | 4 | 2.21 | 2.69 | −0.96 | 0.4 | 1.67 |
G94C | 0.20 | D | −0.245 | Dec. | −8.18 | 9 | Dis | 0.05 | Tol | 1 | Pro. D | 4 | 2.32 | 2.8 | −0.91 | 0.31 | 1.8 |
G94N | 0.18 | D | −0.222 | Dec. | −5.16 | 8 | Dis | 0 | APF | 0.664 | Pos. D | 4 | 2.32 | 2.76 | −0.93 | 0.35 | 1.79 |
G94A | −0.05 | D | 0.067 | Inc. | −5.48 | 6 | Dis | 0.04 | APF | 0.991 | Pro. D | 4 | 2.28 | 2.53 | −0.51 | −0 | 1.91 |
G94V | 0.38 | D | −0.471 | Dec. | −8.27 | 8 | Dis | 0 | APF | 1 | Pro. D | 4 | 2.08 | 2.68 | −0.96 | 0.35 | 1.56 |
Mutation | ConSurf | Nature | No. of res. in favored Reg | No. of res. in allowed Reg | No. of res. in outlier Reg |
|---|---|---|---|---|---|
Wild Type | Con | P | 286 | 14 | 2 |
G94S | Con. | P | 301 | 3 | 0 |
G94R | Con. | PB | 301 | 3 | 0 |
G94C | Con. | P | 301 | 3 | 0 |
G94N | Con. | P | 301 | 3 | 0 |
G94A | Con. | NP | 299 | 3 | 0 |
G94V | Con. | NP | 303 | 1 | 0 |