Table 4. The hydrogen bond interactions between the p21WAF1 (PDB-id: 1AXC) and small molecules - withaferin A and withanone.
Protein | Small molecule | Hydrogen bond interactions | Distance (Å) | Binding energy (Kcal/mol) |
p21WAF1 (PDB-id: 1AXC) | Withaferin A | Met (147) O2-H…O | 2.44 | −7.84 |
Tyr (151) N-H…O2 | 3.37 | |||
His (152) O-H…O1 | 2.67 | |||
Ile (158) N-H…O6 | 3.40 | |||
Arg (156) O6-H…O | 2.81 | |||
Arg (156) O-H…O4 | 2.79 | |||
Arg (156) N-H…O5 | 3.07 | |||
Arg (155) NH1-H…O4 | 2.71 | |||
Withanone | Lys (154) N-H…O2 | 2.63 | −7.84 | |
Lys (154) O2-H…O | 2.65 | |||
Arg (156) N-H…O4 | 2.59 | |||
Arg (156) O4-H…O | 2.84 | |||
Ile (158) N-H…O5 | 2.81 |