Table 2 Binding affinity scores and amino acid interactions of betaine with Keap1 and caspase-3
Ligands | Protein | Binding Score (Kcal/mol) | Hydrogen bond (bond length) | Hydrophobic | ||
|---|---|---|---|---|---|---|
No | Interacted residues | No | Interacted residues | |||
1VX | rKeap1 | -8.6 | 4 | ARG 415(4) (2.79, 2.15,2.59, 2.52) | 4 | TYR 334, TYR 525, TYR 572, ALA 556 |
Betaine | -6.6 | 8 | ARG 415(2)(2.19, 2.27) VAL 463(2)92.55,2.41), GLY 462(3.49), GLY 509(3.67), LEU365(3.53), VAL 604(3.55) | 1 | ALA 366 | |
1VX | hkeap-1 | -9.6 | 0 | Nil | 8 | ARG 415(3), ALA556(3) TYR 525, TYR 334 |
Betaine | -5.7 | 2 | ASN 414(1.91) ARG 380(3.50), | 3 | ALA 556, TYR 334, TYR 572 | |
1vx | hKeap1-Nrf2 | -7.0 | 2 | ARG 380(2.05), ASP77 (1.94), | 3 | HIS 436, LEU 84, PHE 478 |
Betaine | -4.3 | 7 | ARG 415(2.10), GLY 462(3.54), GLY 509(3.59), LEU 365(3.59), ILE 416(3.57), LEU 365(3.48), VAL 604(3.61) | 4 | ALA 556 THR 80 GLY 364 LEU 557 | |
MSI | hCaspase 3 | -5.4 | 4 | THR62 (2.71) ARG64 (2.65) SER65 (2.12) GLN161 (2.39) | 3 | HIS121 (4.65) ARG64 (2) (4.01, 4.46) |
Betaine | -4.3 | 5 | ARG64 (2) (1.84,1.80) HIS121 (2) (2.11, 3.50) CYS163 (2.57) | 0 | Nil | |