Structure of PDB 2wqk Chain A Binding Site BS01

Receptor Information

>2wqk Chain A (length=248) Species: 224324 (Aquifex aeolicus VF5)

PTFLLVNDDGYFSPGINALREALKSLGRVVVVAPDRNLSGVGHSLTFTEP
LKMRKIDTDFYTVIDGTPADCVHLGYRVILEEKKPDLVLSGINEGPNLGE
DITYSGTVSGAMEGRILGIPSIAFSAFGRENIMFEEIAKVCVDIVKKVLN
EGIPEDTYLNVNIPNLRYEEIKGIKVTRQGKRAYKERVFKYIDPYGKPFY
WIAAEEFGWHAEEGTDYWAVLNGYVSVTPLHLDLTNYKVMKSIKYLED

Ligand information

• Ligand ID: SO4
• InChI: InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
• InChIKey: QAOWNCQODCNURD-UHFFFAOYSA-L
• SMILES:
  OpenEye OEToolkits 1.5.0: [O-]S(=O)(=O)[O-]
  CACTVS 3.341: [O-][S]([O-])(=O)=O
  ACDLabs 10.04: [O-]S([O-])(=O)=O
• Formula: O4 S
• Name: SULFATE ION
• DrugBank: DB14546
• PDB chain: 2wqk Chain A Residue 252

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2wqk Structure of Sure Protein from Aquifex Aeolicus Vf5 at 1.5 A Resolution.
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): D9 N94 S106 G107 T108
• Binding residue (residue number reindexed from 1): D8 N93 S105 G106 T107
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.1.3.5: 5'-nucleotidase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0004309 exopolyphosphatase activity
• GO:0008252 nucleotidase activity
• GO:0008253 5'-nucleotidase activity
• GO:0008254 3'-nucleotidase activity
• GO:0016787 hydrolase activity
• GO:0046872 metal ion binding
• GO:0106411 XMP 5'-nucleosidase activity

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:2wqk, PDBe:2wqk, PDBj:2wqk
• PDBsum: 2wqk
• PubMed: 20054112
• UniProt: O67004|SURE_AQUAE 5'-nucleotidase SurE (Gene Name=surE)