Table 3. Hydrogen Bonds Yielded between D8T, D9Q, and UO1 and BAZ2A/B.
| complexes | hydrogen bonds | distance/( Å)a | angle/(°)a | occupancy/(%)b |
|---|---|---|---|---|
| D8Q-BAZ2A DBRD | Asn1873-ND2-HD21···D8Q-O08 | 2.91 | 162.53 | 99.01 |
| Pro1817-O···D8Q-N11-H11 | 3.22 | 148.23 | 46.91 | |
| Glu1820-O···D8Q-N14-H12 | 3.03 | 143.50 | 20.46 | |
| D8Q-BAZ2B | Asn1944-ND2-HD21···D8Q-O08 | 2.93 | 161.33 | 74.20 |
| D9T-BAZ2A | Asn1873-ND2-HD21···D9T-O08 | 2.94 | 161.97 | 99.39 |
| D9T-BAZ2B | Asn1944-ND2-HD21···D9T-O08 | 2.92 | 161.52 | 99.43 |
| Asn1894-N-H···D9T-N14 | 3.17 | 154.23 | 19.86 | |
| Pro1888-O···D9T-N11-H19 | 3.30 | 153.73 | 24.48 | |
| UO1-BAZ2A | Asn1873-ND2-HD21···UO1-O03 | 2.98 | 161.02 | 99.14 |
| Asn1823-N-H···UO1-O18 | 3.25 | 155.77 | 70.53 | |
| UO1-BAZ2B | Asn1944-ND2-HD21···UO1-O03 | 2.97 | 160.02 | 99.09 |
| Asn1894-N-H···UO1-O10 | 2.98 | 164.16 | 94.04 |
a
Standard of Hydrogen bonds: the acceptor-donor atom distance of <3.5 Å and acceptor-H-donor angle of >120°.
b
Occupancy (%) is determined as the percentage of the time a specific hydrogen bond existing accounting for the total simulation time.
c
The full lines represent chemical bonds, and the dotted lines indicate hydrogen bonding interactions.