Structure of PDB 1q3n Chain A Binding Site BS01

Receptor Information
>1q3n Chain A (length=272) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKQKVVSIGDINVANDLPFVLFGGMNVLESRDLAMRICEHYVTVTQKLGI
PYVFKASFDKANRSSIHSYRGPGLEEGMKIFQELKQTFGVKIITDVHEPS
QAQPVADVVDVIQLPAFLARQTDLVEAMAKTGAVINVKKPQFVSPGQMGN
IVDKFKEGGNEKVILCDRGANFGYDNLVVDMLGFSIMKKVSGNSPVIFDV
THALQRAQVAELARAGMAVGLAGLFIEAHPDPEHAKCDGPSALPLAKLEP
FLKQMKAIDDLVKGFEELDTSK
Ligand information
Ligand IDPEP
InChIInChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)
InChIKeyDTBNBXWJWCWCIK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C=C(C(=O)O)OP(=O)(O)O
CACTVS 3.341OC(=O)C(=C)O[P](O)(O)=O
ACDLabs 10.04O=C(O)C(\OP(=O)(O)O)=C
FormulaC3 H5 O6 P
NamePHOSPHOENOLPYRUVATE
ChEMBLCHEMBL1235228
DrugBankDB01819
ZINCZINC000003870145
PDB chain1q3n Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1q3n Crystal structures of Escherichia coli KDO8P synthase complexes reveal the source of catalytic irreversibility.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		K138 R168 H202 G251 P252
Binding residue
(residue number reindexed from 1)		K138 R168 H202 G239 P240
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) N26 K60 D250
Catalytic site (residue number reindexed from 1) N26 K60 D238
Enzyme Commision number 2.5.1.55: 3-deoxy-8-phosphooctulonate synthase.
Gene Ontology
Molecular Function
GO:0008676 3-deoxy-8-phosphooctulonate synthase activity
GO:0016740 transferase activity
GO:0042802 identical protein binding
Biological Process
GO:0009058 biosynthetic process
GO:0009103 lipopolysaccharide biosynthetic process
GO:0019294 keto-3-deoxy-D-manno-octulosonic acid biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0032991 protein-containing complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1q3n, PDBe:1q3n, PDBj:1q3n
PDBsum1q3n
PubMed16023668
UniProtP0A715|KDSA_ECOLI 2-dehydro-3-deoxyphosphooctonate aldolase (Gene Name=kdsA)

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