Browse entries in the PDBbind-CN Database

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Related entries of code: 3kjn
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
1f9eRCSB PDB    PDBbind89aa, >1F9E_2|Chains... at 100%
1i4eRCSB PDB    PDBbind258aa, >1I4E_2|Chain... at 99%
1qtnRCSB PDB    PDBbind95aa, >1QTN_2|Chain... at 100%
3kjqRCSB PDB    PDBbind95aa, >3KJQ_2|Chain... at 100%
4jj7RCSB PDB    PDBbind275aa, >4JJ7_1|Chain... *
4ps1RCSB PDB    PDBbind275aa, >4PS1_1|Chains... 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 ID3kjn
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameCaspase-8
Ligand NameB93
EC.Number E.C.
Resolution 1.8(Å)
Affinity (Kd/Ki/IC50)Ki=6.44uM
Release Year2010
Protein/NA SequenceCheck fasta file
Primary Reference (2010) Biochim.Biophys.Acta Vol. 1804: pp. 1817-1831
Ligand Properties
Formula C29H35N7O7
Molecular Weight 593.631
Exact Mass 593.260
No. of atoms 78
No. of bonds 82
Polar Surface Area 190.18
LOGP Value 3.09      (Computed with XLOGP3)
1.90      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 3
No. of Hydrogen Bond Acceptors: 8
No. of Rotatable Bonds: 12
No. of Nitrogen and Oxygen Atoms: 14
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): Q14790  
Entrez Gene IDNCBI Entrez Gene ID: 841  
ASDInformation of known allosteric effects of PDB entries

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