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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