Structure of PDB 2au9 Chain A Binding Site BS04

Receptor Information

>2au9 Chain A (length=175) Species: 562 (Escherichia coli)

SLLNVPAGKDLPEDIYVVIEIPANADPIKYEIDKESGALFVDRFMSTAMF
YPCNYGYINHTLSLDGDPVDVLVPTPYPLQPGSVTRCRPVGVLKMTDEAG
EDAKLVAVPHSKLSKEYDHIKDVNDLPELLKAQIAHFFEHYKDLEKGKWV
KVEGWENAEAAKAEIVASFERAKNK

Ligand information

• Ligand ID: POP
• InChI: InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-2
• InChIKey: XPPKVPWEQAFLFU-UHFFFAOYSA-L
• SMILES:
  OpenEye OEToolkits 1.5.0: O[P@@](=O)([O-])O[P@@](=O)(O)[O-]
  CACTVS 3.341: O[P]([O-])(=O)O[P](O)([O-])=O
  ACDLabs 10.04: [O-]P(=O)(O)OP([O-])(=O)O
  OpenEye OEToolkits 1.5.0: OP(=O)([O-])OP(=O)(O)[O-]
• Formula: H2 O7 P2
• Name: PYROPHOSPHATE 2-
• PDB chain: 2au9 Chain A Residue 180

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2au9 Reversible inhibition of Escherichia coli inorganic pyrophosphatase by fluoride: trapped catalytic intermediates in cryo-crystallographic studies
• Resolution: 1.3 Å
• Binding residue (original residue number in PDB): K29 E31 R43 Y55 D70 D102 Y141 K142
• Binding residue (residue number reindexed from 1): K29 E31 R43 Y55 D70 D102 Y141 K142
• Annotation score: 5

Enzymatic activity

• Enzyme Commision number: 3.6.1.1: inorganic diphosphatase.

Gene Ontology

Molecular Function

• GO:0000287 magnesium ion binding
• GO:0004427 inorganic diphosphate phosphatase activity
• GO:0005515 protein binding
• GO:0008270 zinc ion binding
• GO:0016787 hydrolase activity
• GO:0046872 metal ion binding
• GO:0050355 inorganic triphosphate phosphatase activity

Biological Process

• GO:0006796 phosphate-containing compound metabolic process

Cellular Component

• GO:0005737 cytoplasm
• GO:0005829 cytosol
• GO:0016020 membrane

External links

• PDB: RCSB:2au9, PDBe:2au9, PDBj:2au9
• PDBsum: 2au9
• PubMed: 17196979
• UniProt: P0A7A9|IPYR_ECOLI Inorganic pyrophosphatase (Gene Name=ppa)