Structure of PDB 1t96 Chain B Binding Site BS01

Receptor Information
>1t96 Chain B (length=255) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFLVIAGPCAIESEELLLKVGEEIKRLSEKFKEVEFVFKSSFDKANRSSI
HSFRGHGLEYGVKALRKVKEEFGLKITTDIHESWQAEPVAEVADIIQIPA
FLCGQTDLLLAAAKTGRAVNVKKGQFLAPWDTKNVVEKLKFGGAKEIYLT
ERGTTFGYNNLVVDFRSLPIMKQWAKVIYDATHSVQLPGGMREFIFPLIR
AAVAVGCDGVFMETHPEPEKALSDASTQLPLSQLEGIIEAILEIREVASK
YYETI
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 chain1t96 Chain B Residue 2268 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1t96 Crystallography & NMR system: A new software suite for macromolecular structure determination.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		K2041 Q2099 P2101 A2102 K2124 R2154 H2185
Binding residue
(residue number reindexed from 1)		K39 Q97 P99 A100 K122 R152 H183
Annotation score5
Enzymatic activity
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
Biological Process
GO:0009058 biosynthetic process
GO:0009103 lipopolysaccharide biosynthetic process
GO:0019294 keto-3-deoxy-D-manno-octulosonic acid biosynthetic process
GO:0046364 monosaccharide biosynthetic process
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:1t96, PDBe:1t96, PDBj:1t96
PDBsum1t96
PubMed
UniProtO66496|KDSA_AQUAE 2-dehydro-3-deoxyphosphooctonate aldolase (Gene Name=kdsA)

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