Structure of PDB 1sww Chain A Binding Site BS01

Receptor Information

>1sww Chain A (length=257) Species: 1396 (Bacillus cereus)

KIEAVIFAWAGTTVDYGCFAPLEVFMEIFHKRGVAITAEEARKPMGLLKI
DHVRALTEMPRIASEWNRVFRQLPTEADIQEMYEEFEEILFAILPRYASP
INGVKEVIASLRERGIKIGSTTGYTREMMDIVAKEAALQGYKPDFLVTPD
DVPAGRPYPWMCYKNAMELGVYPMNHMIKVGDTVSDMKEGRNAGMWTVGV
ILGSSELGLTEEEVENMDSVELREKIEVVRNRFVENGAHFTIETMQELES
VMEHIEK

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: 1sww Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1sww Investigation of metal ion binding in phosphonoacetaldehyde hydrolase identifies sequence markers for metal-activated enzymes of the HAD enzyme superfamily
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): D186 D190
• Binding residue (residue number reindexed from 1): D182 D186
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): A12 A14 A45 M49 K53 H56 R160 D186
• Catalytic site (residue number reindexed from 1): A8 A10 A41 M45 K49 H52 R156 D182
• Enzyme Commision number: 3.11.1.1: phosphonoacetaldehyde hydrolase.

Gene Ontology

Molecular Function

• GO:0000287 magnesium ion binding
• GO:0003824 catalytic activity
• GO:0016787 hydrolase activity
• GO:0046872 metal ion binding
• GO:0050194 phosphonoacetaldehyde hydrolase activity

Biological Process

• GO:0019700 organic phosphonate catabolic process

External links

• PDB: RCSB:1sww, PDBe:1sww, PDBj:1sww
• PDBsum: 1sww
• PubMed: 15109258
• UniProt: O31156|PHNX_BACCE Phosphonoacetaldehyde hydrolase (Gene Name=phnX)