Structure of PDB 1s8a Chain A Binding Site BS01

Receptor Information
>1s8a Chain A (length=152) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MELTTRTLPARKHIALVAHDHCKQMLMSWVERHQPLLEQHVLYATGTTGN
LISRATGMNVNAMLSGPMGGDQQVGALISEGKIDVLIFFWDPLNAVPQDP
DVKALLRLATVWNIPVATNVATADFIIQSPHFNDAVDILIPDYQRYLADR
LK
Ligand information
Ligand IDPGA
InChIInChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
InChIKeyASCFNMCAHFUBCO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0C(C(=O)O)OP(=O)(O)O
ACDLabs 10.04O=P(O)(O)OCC(=O)O
FormulaC2 H5 O6 P
Name2-PHOSPHOGLYCOLIC ACID
ChEMBLCHEMBL47181
DrugBankDB02726
ZINCZINC000003869735
PDB chain1s8a Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1s8a Mutagenic studies on histidine 98 of methylglyoxal synthase: effects on mechanism and conformational change.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		V17 K23 T45 T47 T48 S65 G66 D71
Binding residue
(residue number reindexed from 1)		V17 K23 T45 T47 T48 S65 G66 D71
Annotation score2
Binding affinityMOAD: Ki~74uM
Enzymatic activity
Catalytic site (original residue number in PDB) H19 G66 D71 D91 Q98 D101 R107
Catalytic site (residue number reindexed from 1) H19 G66 D71 D91 Q98 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:1s8a, PDBe:1s8a, PDBj:1s8a
PDBsum1s8a
PubMed15049687
UniProtP0A731|MGSA_ECOLI Methylglyoxal synthase (Gene Name=mgsA)

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