Table 3. List of the 15 highest peaks in the maps representing components of the ICA.
The deposits 5VR0 for glucose isomerase and 1RSW for thaumatin were used for numbering the atoms. The numbering in parentheses for GI indicates the number of the corresponding water molecule in 1XIB. The number of peaks exceeding the ±5σ threshold is listed as Total. NL means not listed. The sign of the effect, which is assigned arbitrarily by ICA, was selected so that ‘−’ represents loss of electron density in the position of an atom and ‘+’ represents gain of electron density in the new position of an atom. The disulfides in thaumatin are numbered as follows: A, C9–C204; B, C56–C66; C, C71–C77; D, C121–C193; E, C126–C177; F, C134–C145; G, C149–C158; H, C159–C164.
| Peak | Glucose isomerase | Thaumatin | ||
|---|---|---|---|---|
| ICA component I | ICA component II | ICA component I | ICA component III | |
| 1 | H2O 815 (481, 1XIB) (−22.18σ) | Mn2+ 391 (−12.15σ) | C126 Sγ (−45.37σ) (E) | C149 Sγ (−20.68σ) (G) |
| 2 | H2O 515 (585, 1XIB) (−19.93σ) | H2O 815 (+11.76σ) | C158 Sγ (−32.84σ) (G) | C159 Sγ (−18.10σ) (H) |
| 3 | H2O 514 (584, 1XIB) (−17.55σ) | H2O 815 (−11.44σ) | C149 Sγ (−32.40σ) (G) | C177 Sγ (+15.44σ) (E) |
| 4 | T90 Oγ1 (−16.82σ) | Cl− 15 (H2O 504, 1XIB) (−10.82σ) | C145 Sγ (−29.61σ) (F) | C177 Sγ (−13.66σ) (E) |
| 5 | E141 O∊2 (−16.66σ) | D101 Oδ1 (−10.07σ) | C204 Sγ (−26.79σ) (A) | C66 Sγ (−12.93σ) (B) |
| 6 | H2O 443 (467, 1XIB) (−13.63σ) | S302 Oγ1 (−10.03σ) | C164 Sγ (−24.43σ) (H) | C164 Sγ (−12.37σ) (H) |
| 7 | W137 Cmc (+13.25σ) | Mn2+ 390 (−9.62σ) | C66 Sγ (−21.42σ) (B) | C164 Sγ (+11.67σ) (H) |
| 8 | W137 Nmc (+12.79σ) | T119 Oγ1 (−9.42σ) | C121 Sγ (−20.90σ) (D) | C149 Sγ (−9.97σ) (G) |
| 9 | H2O 763 (631, 1XIB) (−12.48σ) | Y225 OH (−8.43σ) | C71 Sγ (−17.59σ) (C) | C204 Sγ (−8.35σ) (A) |
| 10 | Mn2+ 390 (+12.35σ) | Y225 OH (+8.06σ) | C159 Sγ (+15.81σ) (H) | C56 Sγ (−8.29σ) (B) |
| 11 | H2O 399 (406, 1XIB) (−12.31σ) | K149 Nζ (−7.28σ) | C193 Sγ (+14.06σ) (D) | C193 Sγ (−8.12σ) (D) |
| 12 | M370 Sδ (−12.17σ) | M370 Sδ (−7.17σ) | M112 Sδ (−12.87σ) | C158 Sγ (−8.00σ) (G) |
| 13 | D101 Oδ2 (−11.47σ) | H2O 893 (611, 1XIB) (+6.83σ) | H2O 1004 (+12.52σ) | C134 Sγ (−7.49σ) (F) |
| 14 | T119 Oγ1 (+11.32σ) | Y221 C∊1 (+6.82σ) | D101 Oδ1 (−11.44σ) | M112 Sδ (−6.86σ) |
| 15 | T91 Oγ1 (−11.10σ) | T105 Oγ1 (−6.61σ) | C193 Sγ (+10.12σ) (D) | C177 Sγ (−6.35σ) (C) |
| ||||
| 29 | Mn2+ 391 (−9.32σ) | NL | NL | NL |
| Total | 144 | 63 | 140 | 40 |