Structure of PDB 3eb9 Chain B Binding Site BS02

Receptor Information

>3eb9 Chain B (length=263) Species: 5691 (Trypanosoma brucei)

SFKPTISVHATPQELSAAGCRKIVEIIEASGSQQWPLSIALAGGSTPKMT
YARLHDEHLNLLREKRALRFFMGDERMVPADSTDSNYNMAREVLLHDIPD
DLVFPFDTSAVTPSAEATSADAMRVAEAYGKQLASLLPLKSVGEAGPKVP
VFDVVLLGLGSDGHTASIFPGSQAEKETDGKVVVSVGFPSETMKPKVWRV
TLSPATIMQARNVIVLATGAEKKWVVDGILADTAHKAPVARFLRGCEGNV
SFLLDKEIAENLA

Ligand information

• Ligand ID: FLC
• InChI: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3
• InChIKey: KRKNYBCHXYNGOX-UHFFFAOYSA-K
• SMILES:
  CACTVS 3.341: OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
  OpenEye OEToolkits 1.5.0: C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O
  ACDLabs 10.04: O=C([O-])CC(O)(C([O-])=O)CC(=O)[O-]
• Formula: C6 H5 O7
• Name: CITRATE ANION
• PDB chain: 3eb9 Chain B Residue 3209

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3eb9 Insights into the enzymatic mechanism of 6-phosphogluconolactonase from Trypanosoma brucei using structural data and molecular dynamics simulation.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): R77 H165 A167 M194 R200
• Binding residue (residue number reindexed from 1): R76 H164 A166 M193 R199
• 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:3eb9, PDBe:3eb9, PDBj:3eb9
• PDBsum: 3eb9
• PubMed: 19345229
• UniProt: Q9GRG6