Table 5. The hydrogen bond interactions between the NRF-2 (PDB-id: 2FLU) and small molecules - withaferin A and withanone.
Protein | Small molecule | Hydrogen bond interactions | Distance (Å) | Binding energy (Kcal/mol) |
NRF2 (PDB-id: 2FLU) | Withaferin A | Ala (69) N-H…O2 | 2.74 | −7.87 |
Phe (71) N-H…O2 | 3.44 | |||
Ala (72) N-H…O3 | 2.52 | |||
Gln (75) OE1-H…O4 | 3.51 | |||
Leu (76) O6-H…O | 2.87 | |||
Withanone | Leu (84) O-H…O5 | 3.13 | −6.46 | |
Gln (75) O-H…O5 | 3.38 | |||
Gln (75) NE2-H…O6 | 2.95 | |||
Phe (71) N-H…O1 | 2.95 | |||
Phe (70) N-H…O1 | 3.06 | |||
Ala (69) N-H…O1 | 2.58 |