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) |
| Â | Â | Â | Hydrophobic | Â | Â | |
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 |