Structure of PDB 1ik4 Chain D Binding Site BS01

Receptor Information
>1ik4 Chain D (length=152) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MELTTRTLPARKHIALVAHDHCKQMLMSWVERHQPLLEQHVLYATGTTGN
LISRATGMNVNAMLSGPMGGDQQVGALISEGKIDVLIFFWDPLNAVPHDP
DVKALLRLATVWNIPVATNVATADFIIQSPHFNDAVDILIPDYQRYLADR
LK
Ligand information
Ligand IDPGH
InChIInChI=1S/C2H6NO6P/c4-2(3-5)1-9-10(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)
InChIKeyBAXHHWZKQZIJID-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OCC(=O)NO
OpenEye OEToolkits 1.5.0C(C(=O)NO)OP(=O)(O)O
CACTVS 3.341ONC(=O)CO[P](O)(O)=O
FormulaC2 H6 N O6 P
NamePHOSPHOGLYCOLOHYDROXAMIC ACID
ChEMBLCHEMBL371668
DrugBankDB03026
ZINC
PDB chain1ik4 Chain D Residue 153 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ik4 Mechanistic implications of methylglyoxal synthase complexed with phosphoglycolohydroxamic acid as observed by X-ray crystallography and NMR spectroscopy.
Resolution2.0 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 score2
Binding affinityMOAD: Ki=39nM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1ik4, PDBe:1ik4, PDBj:1ik4
PDBsum1ik4
PubMed11389594
UniProtP0A731|MGSA_ECOLI Methylglyoxal synthase (Gene Name=mgsA)

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