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. Author manuscript; available in PMC: 2019 Nov 1.
Published in final edited form as: Toxicol Sci. 2018 Nov 1;166(1):131–145. doi: 10.1093/toxsci/kfy186

Table 3.

In silico site-directed mutagenesis and docking simulations for Ecdysone receptor. a, b

Mutant Binding b Predicted
Mechanism
Same Side
Chain Class
Molecular Weight
Difference (g/mol)
Susceptibility
Prediction
D506E No change None Yes 14 Yes
D506P Decrease Electrostatic No 18 Yes
T537A No change None No 30 Yes
A592G No change None Yes 14 Yes
A592F Decrease Steric hindrance No 76 No
A592V No change None Yes 28 Yes
N695A Decrease Steric hindrance No 43 No
a

Raw data results are presented (Supplementary Data File).

b

Amino acids represented by acronyms is listed (Table 1).

c

Binding free energy of mutant model relative to binding free energy of wild-type model.