Structure of PDB 4z71 Chain A Binding Site BS01

Receptor Information

>4z71 Chain A (length=160) Species: 83332 (Mycobacterium tuberculosis H37Rv)

AMQFDVTIEIPKGQRNKYEVDHETGRVRLDRYLYTPMAYPTDYGFIEDTL
GDDGDPLDALVLLPQPVFPGVLVAARPVGMFRMVDEHGGDDKVLCVPAGD
PRWDHVQDIGDVPAFELDAIKHFFVHYKDLEPGKFVKAADWVDRAEAEAE
VQRSVERFKA

Ligand information

• Ligand ID: MG
• InChI: InChI=1S/Mg/q+2
• InChIKey: JLVVSXFLKOJNIY-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mg+2]
  CACTVS 3.341: [Mg++]
• Formula: Mg
• Name: MAGNESIUM ION
• DrugBank: DB01378
• PDB chain: 4z71 Chain A Residue 500

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4z71 Structural and computational dissection of the catalytic mechanism of the inorganic pyrophosphatase from Mycobacterium tuberculosis.
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): D52 D57
• Binding residue (residue number reindexed from 1): D53 D58
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): E8 Y42 D52 D57 D84 D89
• Catalytic site (residue number reindexed from 1): E9 Y43 D53 D58 D85 D90
• 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:4z71, PDBe:4z71, PDBj:4z71
• PDBsum: 4z71
• PubMed: 26296329
• UniProt: P9WI55|IPYR_MYCTU Inorganic pyrophosphatase (Gene Name=ppa)