Structure of PDB 1i40 Chain A Binding Site BS01

Receptor Information

>1i40 Chain A (length=175) Species: 562 (Escherichia coli)

SLLNVPAGKDLPEDIYVVIEIPANADPIKYEIDKESGALFVDRFMSTAMF
YPCNYGYINHTLSLDGDPVDVLVPTPYPLQPGSVTRCRPVGVLKMTDEAG
EDAKLVAVPHSKLSKEYDHIKDVNDLPELLKAQIAHFFEHYKDLEKGKWV
KVEGWENAEAAKAEIVASFERAKNK

Ligand information

• Ligand ID: CA
• InChI: InChI=1S/Ca/q+2
• InChIKey: BHPQYMZQTOCNFJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Ca++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Ca+2]
• Formula: Ca
• Name: CALCIUM ION
• DrugBank: DB14577
• PDB chain: 1i40 Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1i40 The structures of Escherichia coli inorganic pyrophosphatase complexed with Ca(2+) or CaPP(i) at atomic resolution and their mechanistic implications.
• Resolution: 1.1 Å
• Binding residue (original residue number in PDB): D65 D70 D102
• Binding residue (residue number reindexed from 1): D65 D70 D102
• Annotation score: 1

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:1i40, PDBe:1i40, PDBj:1i40
• PDBsum: 1i40
• PubMed: 11846572
• UniProt: P0A7A9|IPYR_ECOLI Inorganic pyrophosphatase (Gene Name=ppa)