Structure of PDB 3epw Chain B Binding Site BS01

Receptor Information

>3epw Chain B (length=326) Species: 5699 (Trypanosoma vivax)

AKNVVLDHDGNLDDFVAMVLLASNTEKVRLIGALCTDADCFVENGFNVTG
KIMCLMHNNMNLPLFPIGKSAATAVNPFPKEWRCLAKNMDDMPILNIPEN
VELWDKIKAENEKYEGQQLLADLVMNSEEKVTICVTGPLSNVAWCIDKYG
EKFTSKVEECVIMGGAVDVRGNVFLPSTDGTAEWNIYWDPASAKTVFGCP
GLRRIMFSLDSTNTVPVRSPYVQRFGEQTNFLLSILVGTMWAMCTHCELL
RDGDGYYAWDALTAAYVVDQKVANVDPVPIDVVVDKQPNEGATVRTDAEN
YPLTFVARNPEAEFFLDMLLRSARAC

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: 3epw Chain B Residue 1002

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3epw Crystal structures of T. vivax nucleoside hydrolase in complex with new potent and specific inhibitors.
• Resolution: 1.3 Å
• Binding residue (original residue number in PDB): D10 D15 T137 D261
• Binding residue (residue number reindexed from 1): D9 D14 T136 D260
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D10 D15 D40 W83 T137 W185 N186 W260 D261
• Catalytic site (residue number reindexed from 1): D9 D14 D39 W82 T136 W184 N185 W259 D260
• Enzyme Commision number: 3.2.2.1: purine nucleosidase.

Gene Ontology

Molecular Function

• GO:0016798 hydrolase activity, acting on glycosyl bonds
• GO:0016799 hydrolase activity, hydrolyzing N-glycosyl compounds
• GO:0046872 metal ion binding

Biological Process

• GO:0006139 nucleobase-containing compound metabolic process

External links

• PDB: RCSB:3epw, PDBe:3epw, PDBj:3epw
• PDBsum: 3epw
• PubMed: 19281874
• UniProt: Q9GPQ4