Table 3 Ion approaches of external coordination site in K504 in silico mutants compared to OsHKT2;2-wt. The proportion of time which cations stay within 4 Å of coordination site forming residues. Time is expressed as a percentage during 100 ns MD simulations. In addition, the number of approaches per ion species is indicated
From: An extracellular cation coordination site influences ion conduction of OsHKT2;2
(% of MD) | wt | K504R | K504Q | K504A | K504E | |||||
|---|---|---|---|---|---|---|---|---|---|---|
Residue | Na+ | K+ | Na+ | K+ | Na+ | K+ | Na+ | K+ | Na+ | K+ |
P71 | 1.9 | 0.3 | 0.5 | 1.4 | 6.0 | 4.4 | 1.9 | 0.3 | 3.2 | 1.0 |
D75 | 1.4 | 0.1 | 0.1 | 0.6 | 10.0 | 26.8 | 8.4 | 6.9 | 27.4 | 27.7 |
D501 | 1.8 | 0.5 | 2.5 | 3.2 | 12.9 | 13.8 | 9.6 | 7.3 | 16.0 | 11.6 |
K504X | 1.5 | 0.2 | 0.2 | 0.4 | 8.0 | 21.2 | 0.02 | – | 24.0 | 38.7 |
No. of approaches | 12 | 12 | 16 | 7 | 15 | 43 | 35 | 7 | 85 | 33 |