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Related entries of code: 3jq7
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
2wd7RCSB PDB    PDBbind268aa, >2WD7_2|Chains... at 100%
3bmnRCSB PDB    PDBbind288aa, >3BMN_2|Chains... at 100%
3bmoRCSB PDB    PDBbind288aa, >3BMO_2|Chain... at 100%
3bmqRCSB PDB    PDBbind288aa, >3BMQ_2|Chains... at 100%
3jq8RCSB PDB    PDBbind288aa, >3JQ8_2|Chains... at 100%
3jq9RCSB PDB    PDBbind288aa, >3JQ9_2|Chains... at 100%
3jqaRCSB PDB    PDBbind288aa, >3JQA_3|Chain... at 100%
3jqbRCSB PDB    PDBbind288aa, >3JQB_2|Chain... at 100%
3jqfRCSB PDB    PDBbind288aa, >3JQF_2|Chain... at 100%
3jqgRCSB PDB    PDBbind288aa, >3JQG_2|Chains... at 100%
4wcfRCSB PDB    PDBbind268aa, >4WCF_3|Chain... at 100%
5izcRCSB PDB    PDBbind268aa, >5IZC_1|Chains... at 100%
5jcjRCSB PDB    PDBbind288aa, >5JCJ_2|Chain... at 100%
5jdcRCSB PDB    PDBbind288aa, >5JDC_2|Chain... at 100%
5jdiRCSB PDB    PDBbind288aa, >5JDI_2|Chain... at 100%
5k6aRCSB PDB    PDBbind288aa, >5K6A_2|Chain... at 100%
6gclRCSB PDB    PDBbind288aa, >6GCL_2|Chain... 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 ID3jq7
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NamePteridine Reductase 1 (PTR1) from Trypanosoma brucei
Ligand NameDX2
EC.Number E.C.1.5.1.33
Resolution 1.8(Å)
Affinity (Kd/Ki/IC50)Ki=1.2uM
Release Year2009
Protein/NA SequenceCheck fasta file
Primary Reference (2010) J.Med.Chem. Vol. 53: pp. 221-229
Ligand Properties
Formula C12H13N7
Molecular Weight 255.279
Exact Mass 255.123
No. of atoms 32
No. of bonds 34
Polar Surface Area 129.62
LOGP Value 0.52      (Computed with XLOGP3)
2.51      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 3
No. of Hydrogen Bond Acceptors: 4
No. of Rotatable Bonds: 1
No. of Nitrogen and Oxygen Atoms: 7
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): Q581W1  
Entrez Gene IDNCBI Entrez Gene ID: 3659203  
ASDInformation of known allosteric effects of PDB entries
 
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