Structure of PDB 4i72 Chain A Binding Site BS01

Receptor Information

>4i72 Chain A (length=328)

GSHMAKTVILDHDGNKDDFVAMILLLSNPKKVNLIGCICTDADCFVENGF
DVTGKIMCAMHRLIKTPLFPIGKSTATAVNAFPTEWRFSAKNLDDMPFLN
IVEDVALWEKLKPENEAHNGQQLLADLVMKSKEKVTVCVTGPLSNMAWCI
EKYGEAFTSKVEECVIMGGAVDVGGNVFLPTTDGSAEWNIYWDPPAAKKV
LCCPNIRCVLFSLDATNTVPVRSVDVKGFGAQNQYLLSQMVGTMWAMSTH
EEILRDGDAYYAWDALTAAYILEPTIATLEPVALDVDVSKGKSEGRTPRA
SGKPCVHVARNPSKQMFHDLVFASTRVC

Ligand information

• Ligand ID: CA
• InChI: InChI=1S/Ca/q+2
• InChIKey: BHPQYMZQTOCNFJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Ca++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Ca+2]
• Formula: Ca
• Name: CALCIUM ION
• DrugBank: DB14577
• PDB chain: 4i72 Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4i72 Structures of purine nucleosidase from Trypanosoma brucei bound to isozyme-specific trypanocidals and a novel metalorganic inhibitor
• Resolution: 2.05 Å
• Binding residue (original residue number in PDB): D10 D15 T137 D261
• Binding residue (residue number reindexed from 1): D13 D18 T140 D264
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.2.2.1: purine nucleosidase.

Gene Ontology

Molecular Function

• GO:0008477 purine nucleosidase activity
• GO:0016798 hydrolase activity, acting on glycosyl bonds
• GO:0016799 hydrolase activity, hydrolyzing N-glycosyl compounds
• GO:0016810 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds
• GO:0046872 metal ion binding

Biological Process

• GO:0006139 nucleobase-containing compound metabolic process
• GO:0006152 purine nucleoside catabolic process
• GO:0006166 purine ribonucleoside salvage

Cellular Component

• GO:0005829 cytosol
• GO:0020015 glycosome

External links

• PDB: RCSB:4i72, PDBe:4i72, PDBj:4i72
• PDBsum: 4i72
• PubMed: 23897478
• UniProt: Q57ZL6