Table 3 Summary of docking for glyoxalase proteins in E. arundinaceus and commercial sugarcane hybrid
Protein | Molecule | Number of hydrogen bonds | Hydrogen bond donor | Hydrogen bond acceptor | Hydrogen bond length (Ã…) | Binding energy (kcal/mol) |
|---|---|---|---|---|---|---|
Wild type | ||||||
Gly I | Hemithioacetal | 4 | Gly I::ALA66:NH Gly I::LYS136:NZ3 Gly I:: GLY69:NH Gly I::LEU72:NH | MOLECULEI:d:HTA1:O MOLECULE I: d:HTA1:O MOLECULE I: d:HTA1:O MOLECULE I:d:GLY2:O | 2.158 1.9 1.828 2.019 | −2.41 |
Gly II | S-D-Lactoylglutathionine | 3 | Gly II:: LYS6:HZ1 Gly II:: SER9:HN Gly II:: LYS6:HZ2 | MOLECULE 2:d:< 0>:O4 MOLECULE 2:d:< 0>:O1 MOLECULE 2:d:< 0>:O2 | 1.817 2.173 1.745 | − 2.28 |
Gly III | Methylglyoxal | 3 | Gly III:: VAL226:HN Gly III:: HIS225:HD1 Gly III:: GLN220:HE22 | MOLECULE 3:d:PDB:O2 MOLECULE 3:d:PDB:O1 MOLECULE 3:d:PDB:O2 | 2.17 1.859 1.844 | −2.66 |
Commercial sugarcane hybrid | ||||||
Gly I | Hemithioacetal | 3 | MOLECULE1:d:HTA1:H GlyI:: SER24:HN GlyI:: HIS22:HN | GlyI:: HIS22:O MOLECULE1:d:HTA1:O MOLECULE1:d:HTA1:O | 1.715 1.918 1.693 | −0.89 |
Gly II | S-D-Lactoylglutathionine | 3 | Gly II:: ARG2:HH21 Gly II:: MET:HN Gly II:: ARG2:HN | MOLECULE 2:d:< 0>:O5 MOLECULE 2:d:< 0>:O2 MOLECULE 2:d:< 0>:O3 | 2.199 2.108 2.055 | − 1.58 |
Gly III | Methylglyoxal | 2 | Gly III:: HIS51:HD1 Gly III:: HIS120:HE2 | MOLECULE3:d:PDB:O1 MOLECULE3:d:PDB:O2 | 1.736 1.885 | −2.73 |