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Related entries of code: 3djf
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
3e0qRCSB PDB    PDBbind287aa, >3E0Q_1|Chains... at 100%
3f8wRCSB PDB    PDBbind287aa, >3F8W_1|Chains... at 100%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID3djf
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameSchistosoma mansoni Purine Nucleoside Phosphorylase
Ligand NameBC3
EC.Number E.C.2.4.2.1
Resolution 2.3(Å)
Affinity (Kd/Ki/IC50)IC50=0.8uM
Release Year2009
Protein/NA SequenceCheck fasta file
Primary Reference (2010) Bioorg.Med.Chem. Vol. 18: pp. 1421-1427
Ligand Properties
Formula C12H12N5O
Molecular Weight 242.257
Exact Mass 242.104
No. of atoms 30
No. of bonds 32
Polar Surface Area 102.92
LOGP Value 1.38      (Computed with XLOGP3)
-1.17      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 1
No. of Hydrogen Bond Acceptors: 2
No. of Rotatable Bonds: 2
No. of Nitrogen and Oxygen Atoms: 6
No. of Rings: 3
Canonical SMILES
InChI String

Links to External Databases
RCSB PDBThe mother database
PDBsumEnhanced annotations on PDB entries
PubchemComprehensive collection of chemical and biological data
UniProtKB ACUniProt accession number (AC): Q9BMI9  
Entrez Gene IDNo matched NCBI Entrez Gene ID found!
ASDInformation of known allosteric effects of PDB entries
 
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