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Related entries of code: 5qj2
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
3zs0RCSB PDB    PDBbind467aa, >3ZS0_2|Chains... at 100%
3zs1RCSB PDB    PDBbind467aa, >3ZS1_2|Chains... at 100%
4c1mRCSB PDB    PDBbind467aa, >4C1M_2|Chains... at 100%
5wdjRCSB PDB    PDBbind467aa, >5WDJ_2|Chains... at 99%
5qj3RCSB PDB    PDBbind467aa, >5QJ3_2|Chains... at 99%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID5qj2
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameMyeloperoxidase (MPO)
Ligand NameJXS
EC.Number E.C.1.11.2.2
Resolution 2.82(Å)
Affinity (Kd/Ki/IC50)IC50=21nM
Release Year2019
Protein/NA SequenceCheck fasta file
Primary Reference (2018) ACS Med Chem Lett Vol. 9: pp. 1175-1180
Ligand Properties
Formula C16H15N7O
Molecular Weight 321.337
Exact Mass 321.134
No. of atoms 39
No. of bonds 42
Polar Surface Area 107.53
LOGP Value 1.45      (Computed with XLOGP3)
2.50      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 2
No. of Hydrogen Bond Acceptors: 4
No. of Rotatable Bonds: 4
No. of Nitrogen and Oxygen Atoms: 8
No. of Rings: 4
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 ACNo matched UniProt accession number (AC) found!
Entrez Gene IDNo matched NCBI Entrez Gene ID found!
ASDInformation of known allosteric effects of PDB entries
 
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