Table 2.

The calculated complexes of asterripeptides A–C (1–3) with Kelch domain of Keap1.

Compound	ΔG, kcal/mol	FF Score, kcal/mol	H-Binding Interactions, Å	Hydrophobic Interactions
1	−10.0638	−1084.234	Gly605 … O, 3.709 Gly367 … O, 1.933	Ala556, Ile416, Gly603, Leu365, Ala366, Ile559, Val512, Cys513, Val514, Val561, Thr560, Ala607, Cys368, Val420
2	−9.657	−1045.076	Ile559 … O, 2.352	Ala556, Gly364, Gly603, Leu365, Ala336, Leu557, Gly558, Ile559, Val512, Cys513, Thr560, Val561, Val514, Val420, Gly419, Ser486
3	−9.429	−1071.740	Ile559 … O, 2.208	Ala556, Gly364, Val604, Gly509, Leu365, Ala510, Leu557, Val465, Ala366, Val418, Val606, Ile559, Gly367, Cys368, Val369, Thr560, Ala466, Cys513, Val514

The underline indicates the amino acid residue formed the enzyme active site.