Table 2.
ASCWs
| ASCW | Nearest neighbors | Atom | Distance | B-factor | I | II | III | IV | V | VI | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| a | Lys-72 | NZ | 3.3 | 20.1 | • | • | • | ○ | • | • | |
| Glu-91 | OE1 | 2.5 | 7.4 | ||||||||
| b | Glu-91 | OE2 | 2.9 | 8.2 | • | • | • | • | • | • | |
| c | Asp-184 | O | 2.6 | 24.0 | • | • | • | • | • | • | |
| d | Mn2 | Mn | 2.1 | 21.0 | • | • | • | • | • | • | |
| ATP | O2G | 2.9 | 18.0 | ||||||||
| ATP Ribose | 3′OH | 3.0 | 33.8 | ||||||||
| e1 | Asp-184 | OD1 | 3.0 | 11.0 | • | • | |||||
| ATP | O1B | 2.9 | 13.1 | ||||||||
| Mn1 | Mn | 1.9 | 23.7 | ||||||||
| e2 | Asp-184 | OD2 | 3.2 | 11.9 | • | • | |||||
| ATP | O3G | 3.1 | 6.6 | ||||||||
| Mn1 | Mn | 2.2 | 23.7 | ||||||||
| f | ATP Ribose | 2′OH | 3.4 | 48.5 | • | • | • | ○ | • | • | |
| Tyr-330 | OH | 2.7 | 25.9 | ||||||||
| Leu-49 | O | 2.7 | 15.2 | ||||||||
| Glu-127 | OE1 | 3.6 | 25.8 |
The nearest neighbors to each water molecule are indicated, including residue, atom, distance, and the B-factor for this atom. Distances and temperature factors are taken from the C:ATP:PKI(5–24) ternary complex. The metal ion and two waters (e1 and e2) in the ternary complexes with ATP or AMPPNP are replaced by one water (e) in the other structures. Filled and empty circles indicate the presence or absence, respectively, of the water molecule in each structure.