Structure of PDB 3und Chain C Binding Site BS02

Receptor Information

>3und Chain C (length=282) Species: 320372 (Burkholderia pseudomallei 1710b)

SMNVAISPGVTAGNSLPFVLFGGINVLESLDFTLDVCGEYVAVTRKLGIP
FVFKASFDKANRSSIHSYRGVGLDEGLKIFAEVKARFGVPVITDVHEAEQ
AAPVAEIADVLQVPAFLARQTDLVVAIAKAGKPVNVKKPQFMSPTQLKHV
VSKCGEVGNDRVMLCERGSSFGYDNLVVDMLGFRQMAETTGGCPVIFDVT
HSLQCRDPLGDASGGRRRQVLDLARAGIAVGIAGLFLEAHPDPDRARCDG
PSALPLHQLEGLLSQMKAIDDLVKRMPALEIR

Ligand information

• Ligand ID: PEP
• InChI: InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)
• InChIKey: DTBNBXWJWCWCIK-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C=C(C(=O)O)OP(=O)(O)O
  CACTVS 3.341: OC(=O)C(=C)O[P](O)(O)=O
  ACDLabs 10.04: O=C(O)C(\OP(=O)(O)O)=C
• Formula: C3 H5 O6 P
• Name: PHOSPHOENOLPYRUVATE
• ChEMBL: CHEMBL1235228
• DrugBank: DB01819
• ZINC: ZINC000003870145
• PDB chain: 3und Chain C Residue 304

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3und Combining functional and structural genomics to sample the essential Burkholderia structome.
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): K53 Q111 P113 A114 K136 R166 H200
• Binding residue (residue number reindexed from 1): K54 Q112 P114 A115 K137 R167 H201
• Annotation score: 5

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

Cellular Component

• GO:0005737 cytoplasm
• GO:0005829 cytosol

External links

• PDB: RCSB:3und, PDBe:3und, PDBj:3und
• PDBsum: 3und
• PubMed: 23382856
• UniProt: Q3JP68