Structure of PDB 1egh Chain C Binding Site BS01

Receptor Information

>1egh Chain C (length=152) Species: 562 (Escherichia coli)

MELTTRTLPARKHIALVAHDHCKQMLMSWVERHQPLLEQHVLYATGTTGN
LISRATGMNVNAMLSGPMGGDQQVGALISEGKIDVLIFFWDPLNAVPHDP
DVKALLRLATVWNIPVATNVATADFIIQSPHFNDAVDILIPDYQRYLADR
LK

Ligand information

• Ligand ID: PGA
• InChI: InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
• InChIKey: ASCFNMCAHFUBCO-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: OC(=O)CO[P](O)(O)=O
  OpenEye OEToolkits 1.5.0: C(C(=O)O)OP(=O)(O)O
  ACDLabs 10.04: O=P(O)(O)OCC(=O)O
• Formula: C2 H5 O6 P
• Name: 2-PHOSPHOGLYCOLIC ACID
• ChEMBL: CHEMBL47181
• DrugBank: DB02726
• ZINC: ZINC000003869735
• PDB chain: 1egh Chain C Residue 221

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1egh Mirroring perfection: the structure of methylglyoxal synthase complexed with the competitive inhibitor 2-phosphoglycolate.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): V17 H19 K23 T45 T47 T48 S65 G66 D71 H98
• Binding residue (residue number reindexed from 1): V17 H19 K23 T45 T47 T48 S65 G66 D71 H98
• Annotation score: 2
• Binding affinity: MOAD: Ki=2uM

Enzymatic activity

• Catalytic site (original residue number in PDB): H19 G66 D71 D91 H98 D101 R107
• Catalytic site (residue number reindexed from 1): H19 G66 D71 D91 H98 D101 R107
• Enzyme Commision number: 4.2.3.3: methylglyoxal synthase.

Gene Ontology

Molecular Function

• GO:0008929 methylglyoxal synthase activity
• GO:0016829 lyase activity
• GO:0042802 identical protein binding

Biological Process

• GO:0019242 methylglyoxal biosynthetic process
• GO:0034214 protein hexamerization

Cellular Component

• GO:0005737 cytoplasm
• GO:0005829 cytosol

External links

• PDB: RCSB:1egh, PDBe:1egh, PDBj:1egh
• PDBsum: 1egh
• PubMed: 10715115
• UniProt: P0A731|MGSA_ECOLI Methylglyoxal synthase (Gene Name=mgsA)