Structure of PDB 4rpa Chain A Binding Site BS01

Receptor Information

>4rpa Chain A (length=308) Species: 1280 (Staphylococcus aureus)

AKTYIFGHKNPDTDAISSAIIMAEFEQLRGNSGAKAYRLGDVSAETQFAL
DTFNVPAPELLTDDLDGQDVILVDHNEFQQSSDTIASATIKHVIDHHRIA
NFETAGPLCYRAEPVGCTATILYKMFRERGFEIKPEIAGLMLSAIISDSL
LFKSPTCTQQDVKAAEELKDIAKVDIQKYGLDMLKAGASTTDKSVEFLLN
MDAKSFTMGDYVTRIAQVNAVDLDEVLNRKEDLEKEMLAVSAQEKYDLFV
LVVTDIINSDSKILVVGAEKDKVGEAFNVQLEDDMAFLSGVVSRKKQIVP
QITEALTK

Ligand information

• Ligand ID: MN
• InChI: InChI=1S/Mn/q+2
• InChIKey: WAEMQWOKJMHJLA-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mn+2]
  CACTVS 3.341: [Mn++]
• Formula: Mn
• Name: MANGANESE (II) ION
• DrugBank: DB06757
• PDB chain: 4rpa Chain A Residue 500

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4rpa Structure of inorganic pyrophosphatase from Staphylococcus aureus reveals conformational flexibility of the active site.
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): D15 D75 H97 H98 D149
• Binding residue (residue number reindexed from 1): D14 D74 H96 H97 D148
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.6.1.1: inorganic diphosphatase.

Gene Ontology

Molecular Function

• GO:0004427 inorganic diphosphate phosphatase activity
• GO:0016462 pyrophosphatase activity
• GO:0016787 hydrolase activity
• GO:0030145 manganese ion binding
• GO:0046872 metal ion binding

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:4rpa, PDBe:4rpa, PDBj:4rpa
• PDBsum: 4rpa
• PubMed: 25576794
• UniProt: P65752|PPAC_STAAM Probable manganese-dependent inorganic pyrophosphatase (Gene Name=ppaC)