Structure of PDB 2nwr Chain A Binding Site BS01

Receptor Information
>2nwr Chain A (length=257) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKFLVIAGPNAIESEELLLKVGEEIKRLSEKFKEVEFVFKSSFDKANRSS
IHSFRGHGLEYGVKALRKVKEEFGLKITTDIHESWQAEPVAEVADIIQIP
AFLCRQTDLLLAAAKTGRAVNVKKGQFLAPWDTKNVVEKLKFGGAKEIYL
TERGTTFGYNNLVVDFRSLPIMKQWAKVIYDATHSVQLPGGGMREFIFPL
IRAAVAVGCDGVFMETHPEPEKALSDASTQLPLSQLEGIIEAILEIREVA
SKYYETI
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 chain2nwr Chain A Residue 1268 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2nwr Structural and Mechanistic Changes along an Engineered Path from Metallo to Nonmetallo 3-Deoxy-d-manno-octulosonate 8-Phosphate Synthases.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		K1041 K1046 Q1099 P1101 A1102 K1124 R1154 H1185
Binding residue
(residue number reindexed from 1)		K40 K45 Q98 P100 A101 K123 R153 H184
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:2nwr, PDBe:2nwr, PDBj:2nwr
PDBsum2nwr
PubMed17381075
UniProtO66496|KDSA_AQUAE 2-dehydro-3-deoxyphosphooctonate aldolase (Gene Name=kdsA)

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