Table 3 Root mean square deviation (RMSD, in Å) of protein backbone atomic coordinate displacement during 1 μs MD simulations for the Wild-Type (WT) human AAT and mutants V210E, N247S, Pi*S + Asp341His and Pi*S + Leu383Phe + Lys394Ile water-solvated molecular systems. Average (Avg.), Standard deviation (Sd.) and minimum and maximum values (min. max.)
From: New variants of alpha-1-antitrypsin: structural simulations and clinical expression
MD simulation structural models | Avg. RMSDbkbn (Å) | Sd. (Å) | min. (Å) | max. (Å) |
|---|---|---|---|---|
WT-AAT | 1.838 | 0.175 | 0.562 | 2.275 |
V210E | 1.850 | 0.217 | 0.536 | 2.382 |
N247S | 1.754 | 0.178 | 0.396 | 2.260 |
Pi*S + Asp341His | 1.996 | 0.258 | 0.477 | 2.733 |
Pi*S + Leu383Phe + Lys394Ile | 1.936 | 0.297 | 1.141 | 2.909 |