Table 1. Distance between Heavy Atoms of the HB Donor and Acceptor Obtained by QM/MM Calculations at the Level of B3LYP-D3/aug-cc-pVDZ Using QM1, QM2, QM3, and QM4 for the QM Region Together with That of the X-ray Crystal Structure (PDBID: 1M0L, 6G7H)a.
| Xtal (1M0L) | Xtal (6G7H) | QM1 | QM2 | QM3 | QM4 | |
|---|---|---|---|---|---|---|
| D85–T89 | 2.72 | 2.82 | 2.782 | 2.804 | 2.800 | 2.796 |
| (−0.08) | (0.03) | (−0.014) | (0.008) | (0.004) | ||
| D85–Wat401 | 2.77 | 2.67 | 2.642 | 2.649 | 2.653 | 2.654 |
| (0.11) | (0.02) | (−0.012) | (−0.005) | (−0.001) | ||
| D85–Wat402 | 2.54 | 2.61 | 2.622 | 2.608 | 2.602 | 2.610 |
| (−0.07) | (0.00) | (0.012) | (−0.002) | (−0.008) | ||
| Wat402–PSB | 2.94 | 2.70 | 2.684 | 2.747 | 2.753 | 2.743 |
| (0.20) | (−0.04) | (−0.059) | (0.004) | (0.010) | ||
| D212–Wat402 | 3.07 | 2.97 | 2.850 | 2.931 | 2.913 | 2.936 |
| (0.14) | (0.04) | (−0.086) | (−0.005) | (−0.023) | ||
| D212–Wat406 | 2.80 | 2.63 | 2.688 | 2.721 | 2.718 | 2.735 |
| (0.07) | (−0.10) | (−0.047) | (−0.014) | (−0.017) | ||
| Wat401–Wat406 | 2.69 | 2.83 | 2.826 | 2.795 | 2.799 | 2.792 |
| (−0.10) | (0.03) | (0.034) | (0.003) | (0.007) | ||
| Wat406–R82 | 2.74 | 2.70 | 2.746 | 2.780 | 2.800 | 2.786 |
| (−0.05) | (−0.09) | (−0.040) | (−0.006) | (0.014) |
a
The numbers in parentheses are the difference from QM4. Units in Å.