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Related entries of code: 4au8
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
No similar entries are found!
Complexes with the same small molecule ligand
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No complexes with the same small molecule ligand are found!

Entry Information
PDB ID4au8
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameCYCLIN-DEPENDENT KINASE 5
Ligand NameZ3R
EC.Number E.C.2.7.11.22
Resolution 1.9(Å)
Affinity (Kd/Ki/IC50)IC50=551nM
Release Year2013
Protein/NA SequenceCheck fasta file
Primary Reference (2012) Bioorg.Med.Chem.Lett. Vol. 22: pp. 5919
Ligand Properties
Formula C11H8N2O2S3
Molecular Weight 296.388
Exact Mass 295.975
No. of atoms 26
No. of bonds 28
Polar Surface Area 137.91
LOGP Value 2.62      (Computed with XLOGP3)
4.45      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 1
No. of Hydrogen Bond Acceptors: 3
No. of Rotatable Bonds: 2
No. of Nitrogen and Oxygen Atoms: 4
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): Q00535  
Entrez Gene IDNCBI Entrez Gene ID: 1020  
ASDInformation of known allosteric effects of PDB entries

 
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