Table 3.
The hydrogen bond analysis of the BMS-8 and BMS-1166 dimer systems.
| Acceptor | DonorH | Donor | Occupancya (%) | Distance (Å)b | Angle (°)c |
|---|---|---|---|---|---|
| BGln66@OE1 | BMS-8@H1 | BMS-8@N1 | 57.21 | 2.90 | 162.74 |
| AAsp122@OD2 | BMS-1166@H1 | BMS-1116@O5 | 63.54 | 2.71 | 161.10 |
| AAsp122@OD1 | BMS-1166@H1 | BMS-1116@O5 | 47.58 | 2.93 | 151.41 |
| AAsp122@OD1 | BMS-1166@H20 | BMS-1116@N2 | 41.43 | 2.93 | 144.20 |
| AAsp122@OD2 | BMS-1166@H20 | BMS-1116@N2 | 29.74 | 3.01 | 140.98 |
| AAsp122@OD1 | BMS-1166@H19 | BMS-1116@N2 | 21.02 | 2.90 | 139.00 |
| BMS-1166@N1 | AArg125@H | AArg125@N | 81.70 | 3.08 | 149.17 |
| BMS-1166@O5 | AThr20@HG1 | AThr20@OG1 | 36.64 | 2.95 | 154.22 |
a
The occupancy of hydrogen bonds were analyzed through the last 20 ns trajectories and only hydrogen bonds with an occupancy more than 0.20 were extracted and shown.
b, c
The hydrogen bonds were determined by an acceptor-donor atom distance of <3.5 Å and acceptor H-donor angle of >120°.