Structure of PDB 3e7f Chain A Binding Site BS01

Receptor Information

>3e7f Chain A (length=260) Species: 5691 (Trypanosoma brucei)

SFKPTISVHATPQELSAAGCRKIVEIIEASGSQQWPLSIALAGGSTPKMT
YARLHDEHLNLLREKRALRFFMGDERMVPADSTDSNYNMAREVLLHDIPD
DLVFPFDTSAVTPSAEATSADAMRVAEAYGKQLASLLPLKSVGEAGPKVP
VFDVVLLGLGSDGHTASIFPGSQAEKETDGKVVVSVGFPSETMKPKVWRV
TLSPATIMQARNVIVLATGAEKKWVVDGILADTAHKAPVARFLRGCEGNV
SFLLDKEIAE

Ligand information

• Ligand ID: ZN
• InChI: InChI=1S/Zn/q+2
• InChIKey: PTFCDOFLOPIGGS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Zn++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Zn+2]
• Formula: Zn
• Name: ZINC ION
• ChEMBL: CHEMBL1236970
• DrugBank: DB14532
• PDB chain: 3e7f Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3e7f Insights into the enzymatic mechanism of 6-phosphogluconolactonase from Trypanosoma brucei using structural data and molecular dynamics simulation.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): H56 H97 D98
• Binding residue (residue number reindexed from 1): H55 H96 D97
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.1.1.31: 6-phosphogluconolactonase.

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity
• GO:0017057 6-phosphogluconolactonase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0005975 carbohydrate metabolic process
• GO:0006098 pentose-phosphate shunt

Cellular Component

• GO:0005737 cytoplasm
• GO:0020015 glycosome

External links

• PDB: RCSB:3e7f, PDBe:3e7f, PDBj:3e7f
• PDBsum: 3e7f
• PubMed: 19345229
• UniProt: Q9GRG6