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Table 3 Summary of docking for glyoxalase proteins in E. arundinaceus and commercial sugarcane hybrid

From: Comparative analysis of glyoxalase pathway genes in Erianthus arundinaceus and commercial sugarcane hybrid under salinity and drought conditions

Protein Molecule Number of hydrogen bonds Hydrogen bond donor Hydrogen bond acceptor Hydrogen bond length (Å) 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