Table 2 Binding cavity size analysis for wild-type PS and alanine mutants.
Time | 0 ns | 10 ns | 20 ns | 30 ns | 40 ns | 50 ns | Average Structure |
|---|---|---|---|---|---|---|---|
Wild-type | |||||||
Volume (Å3) | 1717 | 1461.7 | 1665 | 1844.3 | 1870.3 | 1979.9 | 1889.6 |
Area (Å2) | 1203.2 | 1000.4 | 1047.1 | 1370.6 | 1452.5 | 1108.3 | 1308.4 |
H44A | |||||||
Volume (Å3) | 1848.2 | 1153.5 | 1837.2 | 1721.4 | 1907.5 | 2297.2 | 1382.6 |
Area (Å2) | 1318.7 | 1004 | 1295.2 | 1225 | 1202.5 | 1423.5 | 954.2 |
H47A | |||||||
Volume (Å3) | 1950.3 | 1639 | 1368.3 | 1762 | 1674 | 2015.1 | 1723 |
Area (Å2) | 1316.8 | 1171 | 1009 | 1343.2 | 1268.2 | 1409.9 | 1218 |
N69A | |||||||
Volume (Å3) | 2025.5 | 2489.4 | 2830.4 | 2497 | 2285.6 | 2990.1 | 2149.8 |
Area (Å2) | 1183.3 | 1619.6 | 1929.3 | 1788.7 | 1729.4 | 1912.6 | 1598.7 |
Q72A | |||||||
Volume (Å3) | 1923.2 | 2131 | 2541.5 | 2628.4 | 2388.5 | 2592 | 2145.5 |
Area (Å2) | 1639.7 | 1309 | 1691.4 | 1832.8 | 1516.4 | 1670.9 | 1353.2 |
K160A | |||||||
Volume (Å3) | 1742.6 | 2138.4 | 2527.9 | 2883.3 | 1827.4 | 1824.9 | 1750.6 |
Area (Å2) | 1245.3 | 1370.3 | 1518.4 | 1568.3 | 1221.2 | 1107.3 | 1211.8 |
Q164A | |||||||
Volume (Å3) | 1920.4 | 2015.6 | 2483.4 | 2529.7 | 2207.3 | 2493.7 | 2061.9 |
Area (Å2) | 1168.4 | 1448.6 | 1538.2 | 1419.3 | 1559.5 | 1802 | 1335 |
