Table 3.
Comparison between enzyme-inhibitor interactions and their stability
|
Interacting atoms |
Dist. before simulation (Å) |
Avg. Dist. (Å) ± St. Dev (% occupancy) |
||||
|---|---|---|---|---|---|---|
| Inhibitor | ECE-1 | XCE | ECE-1 | XCE | ECE-1 | XCE |
| PO1 |
H732: NE2 |
H737: NE2 |
2.69 |
3.28 |
2.83 ± 0.13 (85.24) |
2.79 ± 0.11 (88.10) |
| PO2 |
E608: OE2 |
E613: OE2 |
2.49 |
2.36 |
2.69 ± 0.13 (99.93) |
2.83 ± 0.15 (95.22) |
| P1' NH |
A567: O |
A572: O |
2.78 |
3.02 |
--- |
3.02 ± 0.14 (85.05) |
| P1' CO |
R738: NH2 |
R742: NH2 |
3.30 |
2.99 |
3.21 ± 0.18 (23.29) |
3.04 ± 0.18 (8.71) |
| |
R738: NH1 |
R742: NH1 |
3.20 |
3.68 |
--- |
3.18 ± 0.17 (5.83) |
| P2' NH |
N566: OD1 |
N571: OD1 |
3.33 |
2.54 |
--- |
3.18 ± 0.18 (9.61) |
| P2' O2 |
N566: ND2 |
N571: ND2 |
2.49 |
2.55 |
--- |
2.93 ± 0.16 (95.05) |
| |
R145: NH2 |
--- |
8.81 |
--- |
3.06 ± 0.21 (66.22) |
--- |
| P2' O3 |
R145: NH1 |
R723: NH1 |
6.78 |
6.56 |
2.86 ± 0.14 (97.37) |
3.36 ± 0.13 (4.41) |
| |
R145: NH2 |
R723: NH2 |
7.71 |
5.16 |
3.20 ± 0.20 (44.88) |
2.88 ± 0.15 (98.51) |
| Indole NH |
V565: O |
L570: O |
2.51 |
1.84 |
--- |
3.23 ± 0.18 (7.46) |
| |
|
|
Hydrophobic |
|
|
|
| P1' leucyl |
I582: CD1 |
I587: CD1 |
3.30 |
3.77 |
3.82 ± 0.28 |
4.64 ± 0.42 |
| P1' leucyl |
V604: CG1 |
I609: CG2 |
4.30 |
3.56 |
4.15 ± 0.29 |
3.96 ± 0.24 |
| P1' leucyl |
W714: CH2 |
W719: CH2 |
4.32 |
3.39 |
3.71 ± 0.27 |
3.62 ± 0.20 |
| P1' leucyl |
F149: CE2 |
I150: CD1 |
3.80 |
4.48 |
--- |
--- |
| P2' tryptophan |
F149: CD2 |
I150: CG2 |
4.47 |
5.44 |
3.70 ± 0.32 |
--- |
| P2' tryptophan | --- | T146: CG2 | --- | 2.70 | --- | 3.85 ± 0.36 |