TABLE 5.
Occupancy of hydrogen bonds between ligand 1 and the protein in each of the five macrostates shown in the network model of Figure 4. Only hydrogen bonds present in more than 1% of frames are shown. Hydrogen bonds were defined by distance and angle criteria of 3.5 Å between donor and acceptor and angle of 20° deviation from straightness. Names for atoms in ligand 1 are as shown in Figure 1
| Donor | Acceptor | Macrostate | ||||||
|---|---|---|---|---|---|---|---|---|
| 0 | 1 | 2 | 3 | 4 | ||||
| E509 | N | Ligand 1 | O32 | 1.01 | 3.24 | 1.43 | 1.07 | |
| Ligand 1 | N25 | E509 | OE1 | 1.16 | 1.59 | |||
| N517 | ND2 | Ligand 1 | N2 | 4.74 | ||||
| Ligand 1 | N9 | N517 | OD1 | 1.86 | ||||
| Y505 | N | Ligand 1 | N2 | 47.80 | 27.89 | 28.21 | ||
| Ligand 1 | N9 | Y505 | O | 32.09 | 11.63 | 6.72 | ||
| E433 | N | Ligand 1 | O32 | 1.81 | 2.52 | 3.35 | 6.80 | |
| E433 | N | Ligand 1 | O33 | 1.41 | 3.44 | 1.23 | ||
| Ligand 1 | N9 | E433 | O | 2.90 | ||||
| Ligand 1 | N25 | E509 | OE2 | 2.32 | ||||
| H512 | ND1 | Ligand 1 | O26 | 1.12 | ||||