Structure of PDB 4z73 Chain A Binding Site BS02

Receptor Information

>4z73 Chain A (length=160) Species: 83332 (Mycobacterium tuberculosis H37Rv)

AMQFDVTIEIPKGQRNKYEVDHETGRVRLDRYLYTPMAYPTDYGFIEDTL
GDDGDPLDALVLLPQPVFPGVLVAARPVGMFRMVDEHGGDDKVLCVPAGD
PRWDHVQDIGDVPAFELDAIKHFFVHYKDLEPGKFVKAADWVDRAEAEAE
VQRSVERFKA

Ligand information

• Ligand ID: PO4
• InChI: InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
• InChIKey: NBIIXXVUZAFLBC-UHFFFAOYSA-K
• SMILES:
  CACTVS 3.341: [O-][P]([O-])([O-])=O
  ACDLabs 10.04: [O-]P([O-])([O-])=O
  OpenEye OEToolkits 1.5.0: [O-]P(=O)([O-])[O-]
• Formula: O4 P
• Name: PHOSPHATE ION
• DrugBank: DB14523
• PDB chain: 4z73 Chain A Residue 202

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4z73 Structural and computational dissection of the catalytic mechanism of the inorganic pyrophosphatase from Mycobacterium tuberculosis.
• Resolution: 3.3 Å
• Binding residue (original residue number in PDB): K16 R30 Y126
• Binding residue (residue number reindexed from 1): K17 R31 Y127
• 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:4z73, PDBe:4z73, PDBj:4z73
• PDBsum: 4z73
• PubMed: 26296329
• UniProt: P9WI55|IPYR_MYCTU Inorganic pyrophosphatase (Gene Name=ppa)