Table 3.
Hydration sites visible at the contour level of 30 (7× higher bulk density) in ECOLI and RAT simulations
| Name of common hydration site | Atoms (ECOLI) | Atoms (RAT) | Maximum residency time (ns) | Average residency time (ns) |
|---|---|---|---|---|
| I | N3(G2659), N6(A2662), N7(A2662) | N3(G4323), N6(A4326), N7(A4326) | 2.5 | 0.5–1.0 |
| IIa–IIc | 2.0 | 0.5–1.0 | ||
| IId | N2(G2664), O2P(U2656), O2P(A2657) | N2(G4328), O2P(U4320), O2P(A4321) | 1.0 | 0.5 |
| N3(A2657), O2′(A2657) | N3(A4321), O2′(A4321) | 0.7 | 0.1–0.5 | |
| IV | O2P(C2652), O2P(U2653), O2′(A2654) | O2P(U4316), O2P(C4317), O2′(A4318) | 0.7 | 0.1–0.5 |
| V | N3(A2654), N3(G2655) | N3(A4318), N3(G4319) | 2.0a/4.0b | 1.0a/1.0–2.0b |
| S | O2P(U2653), O2P(G2655) | O2P(C4317), O2P(G4319) | 0.5 | 0.1–0.3 |
| S | O1P(U2653), O1P(G2655) | O1P(C4317), O1P(G4319) | 0.5 | 0.1–0.3 |
| Name of specific ECOLI hydration site | Atoms | Maximum binding time (ns) | Average binding time (ns) | |
| IVuc | N3(U2653), N4(C2667), O2P(C2666) | 4.8 | 1.0-2.0 | |
| IVac | N6(A2654), N7(A2654), N4(C2666) | 1.0 | 0.5 | |
| IIIc | O6(G2659), O6(G2663), O2P(A2662), ion | 1.1 | 0.5 | |
| VI | N7(G2668), O2P(C2667), ion | 1.2 | 0.5 | |
Hydration sites with longest residency times are in boldface.
aECOLI simulations.
bRAT simulations.