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Related entries of code: 6afe
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
6af9RCSB PDB    PDBbind189aa, >6AF9:A|PDBID|CHAIN|... *
6afaRCSB PDB    PDBbind189aa, >6AFA:A|PDBID|CHAIN|... at 100%
6afcRCSB PDB    PDBbind189aa, >6AFC:A|PDBID|CHAIN|... at 100%
6afdRCSB PDB    PDBbind189aa, >6AFD:A|PDBID|CHAIN|... at 100%
6affRCSB PDB    PDBbind189aa, >6AFF:A|PDBID|CHAIN|... at 100%
6afgRCSB PDB    PDBbind189aa, >6AFG:A|PDBID|CHAIN|... at 100%
6afhRCSB PDB    PDBbind189aa, >6AFH:A|PDBID|CHAIN|... at 100%
6afiRCSB PDB    PDBbind189aa, >6AFI:A|PDBID|CHAIN|... at 100%
6afjRCSB PDB    PDBbind189aa, >6AFJ:A|PDBID|CHAIN|... at 100%
6aflRCSB PDB    PDBbind189aa, >6AFL:A|PDBID|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 ID6afe
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameDJ-1
Ligand Name72T
EC.Number E.C.-.-.-.-
Resolution 1.5(Å)
Affinity (Kd/Ki/IC50)Kd=4.4uM
Release Year2018
Protein/NA SequenceCheck fasta file
Primary Reference (2018) ACS Chem. Biol. Vol. 13: pp. 2783-2793
Ligand Properties
Formula C9H6F3NO2
Molecular Weight 217.145
Exact Mass 217.035
No. of atoms 21
No. of bonds 22
Polar Surface Area 49.33
LOGP Value 1.10      (Computed with XLOGP3)
1.83      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 2
No. of Hydrogen Bond Acceptors: 2
No. of Rotatable Bonds: 1
No. of Nitrogen and Oxygen Atoms: 3
No. of Rings: 2
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): Q99497  
Entrez Gene IDNCBI Entrez Gene ID: 11315  
ASDInformation of known allosteric effects of PDB entries

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