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

Ul-Haq et al.

Ul-Haq et al. BMC Bioinformatics 2012 13:285   doi:10.1186/1471-2105-13-285

Open Data