Table 3 Molecular Docking results of C. amylolyticum type II L-asparaginase with L-asparagine, L-glutamine, and urea.
Ligands | Parameter | Amino acids residues involved |
|---|---|---|
L-asparagine | Hydrogen bond | T12, D89, T88, G87, A113(Chain-C), Y277(Chain-A) |
Active site residues | G11, T12, S55, D89, T88, G87, A113, M114, K161(Chain-C), Y277(Chain-A) | |
Binding affinity (kcal/mol) | -5.0 | |
L-glutamine | Hydrogen bond | D89(Chain-A), Q239, N241(Chain-C) |
Active site residues | T12, D89, T88, G87, M114, K161(Chain-A), Q239, G238, N241, V274(Chain-C) | |
Binding affinity (kcal/mol) | -4.6 | |
Urea | Hydrogen bond | V263, S264, H293, G294, N296 (Chain-C) |
Active site residues | V263, N268, H293, G294, N296, L272 (Chain-C) | |
Binding affinity (kcal/mol) | -3.5 |
