Table 1. Estimates of the DNA-binding affinity of the POUS and the POUHD.
| Bound/Unbound Threshold | Without SOX2 | With SOX2 | OCT4-SOX2 Cooperativity | ||
|---|---|---|---|---|---|
| POUS | POUHD | POUS | POUHD | ||
| 3.1 Å | -14.05 ± 0.05 | -12.94 ± 0.12 | -13.40 ± 0.10 | -12.63 ± 0.11 | 0.96 ± 0.20 |
| 3.3 Å | -14.34 ± 0.05 | -16.14 ± 0.08 | -16.72 ± 0.07 | -15.76 ± 0.09 | -2.00 ± 0.15 |
| 3.5 Å | -14.51 ± 0.05 | -16.74 ± 0.07 | -17.25 ± 0.07 | -16.59 ± 0.11 | -2.59 ± 0.16 |
| 3.7 Å | -14.69 ± 0.05 | -17.13 ± 0.05 | -17.71 ± 0.06 | -17.60 ± 0.13 | -3.49 ± 0.16 |
| 3.9 Å | -14.87 ± 0.05 | -17.32 ± 0.05 | -18.01 ± 0.06 | -18.69 ± 0.07 | -4.51 ± 0.12 |
| 4.1 Å | -14.06 ± 0.05 | -17.47 ± 0.05 | -18.21 ± 0.06 | -19.05 ± 0.07 | -4.73 ± 0.12 |
| 4.3 Å | -14.29 ± 0.05 | -17.59 ± 0.05 | -18.38 ± 0.06 | -19.29 ± 0.07 | -4.79 ± 0.12 |
All values are in kcal/mol. The two values for the unbound/bound threshold that are most consistent with experiment and reflect the breaking of most recurrent contacts during the biased simulations.