Structure of PDB 5kdf Chain A Binding Site BS03

Receptor Information

>5kdf Chain A (length=161) Species: 83332 (Mycobacterium tuberculosis H37Rv)

AMQFDVTIEIPKGQRNKYEVDHETGRVRLDRYLYTPMAYPTDYGFIEDTL
GDDGDPLDALVLLPQPVFPGVLVAARPVGMFRMVDEHGGDDKVLCVPAGD
PRWDHVQDIGDVPAFELDAIKHFFVHYKDLEPGKFVKAADWVDRAEAEAE
VQRSVERFKAG

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: 5kdf Chain A Residue 203

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5kdf Discovery of Allosteric and Selective Inhibitors of Inorganic Pyrophosphatase from Mycobacterium tuberculosis.
• Resolution: 2.45 Å
• Binding residue (original residue number in PDB): K127 D128 E130 K133
• Binding residue (residue number reindexed from 1): K128 D129 E131 K134
• 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:0016787 hydrolase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006796 phosphate-containing compound metabolic process

Cellular Component

• GO:0005576 extracellular region
• GO:0005737 cytoplasm
• GO:0005829 cytosol
• GO:0005886 plasma membrane
• GO:0044228 host cell surface

External links

• PDB: RCSB:5kdf, PDBe:5kdf, PDBj:5kdf
• PDBsum: 5kdf
• PubMed: 27622287
• UniProt: P9WI55|IPYR_MYCTU Inorganic pyrophosphatase (Gene Name=ppa)