Table 3:
Averaged protein-substrate interaction energy.
| Glucose | maltose | maltotriose | maltotetraose | |||
|---|---|---|---|---|---|---|
| GLU1 | GLU2 | MAL1 | MAL2 | |||
| tmMBP1 | −55.5 ± 0.35 (−27.8) | −42.6 ± 0.18 (−21.3)a | −79.4 ± 0.09 (−26.5) | −90.0 ± 0.44 (−22.5)c | ||
| tmMBP2 | −55.7 ± 0.10 (−27.8) | −24.8 ± 0.27(−12.4)b | −79.4 ± 0.13 (−26.5) | −92.0 ± 0.36 (−23.0)c | ||
| tmMBP3 | −40.0 ± 0.18 | −33.6 ± 0.09a | −72.6 ± 0.14 (−36.3)c | |||
| ecMBP | −26.6 ± 0.15a | −33.9 ± 0.20a | −62.2 ± (−31.1) | −81.1 ± (−27.0) | −78.5 ± (−19.6) | |
| tlMBP | −68.3 ± (−34.2) | |||||
All values are shown in kcal/mol. The values in parenthesis are per sugar unit.
a
indicates that substrate changed significantly from the original orientation as a number of protein-substrate contacts are broken
b
indicates that substrate was completely ejected out of the binding pocket. GLU1/GLU2 and MAL1/MAL2 indicate two different simulations with substrate alternate sites (see Figure 4 and its legend for details).
c
indicates the substrate in complex with the protein for X-ray solved in this study. The errors associated are provided; see SI text for details on how the errors were calculated.