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Related entries of code: 5j3s
Entries with 90% protein sequence similarity cutoff in PDBbind
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Complexes with the same small molecule ligand
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No complexes with the same small molecule ligand are found!
Entry Information
PDB ID5j3s
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein Namecatalytic domain of human tyrosyl DNA phosphodiesterase 2, hTDP2CAT
Ligand Name6FQ
EC.Number E.C.3.1.4
Resolution 3.4(Å)
Affinity (Kd/Ki/IC50)IC50=19nM
Release Year2016
Protein/NA SequenceCheck fasta file
Primary Reference (2016) Biochem.J. Vol. 473: pp. 1869-1879
Ligand Properties
Formula C19H10N8O2
Molecular Weight 382.335
Exact Mass 382.093
No. of atoms 39
No. of bonds 43
Polar Surface Area 146
LOGP Value 1.49      (Computed with XLOGP3)
1.28      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 2
No. of Hydrogen Bond Acceptors: 6
No. of Rotatable Bonds: 2
No. of Nitrogen and Oxygen Atoms: 10
No. of Rings: 5
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): O95551  
Entrez Gene IDNCBI Entrez Gene ID: 51567  
ASDInformation of known allosteric effects of PDB entries
 
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