Browse entries in the PDBbind-CN Database

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Related entries of code: 4ra5
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
1xjdRCSB PDB    PDBbind345aa, >1XJD_1|Chain... at 99%
4q9zRCSB PDB    PDBbind334aa, >4Q9Z_1|Chains... at 100%
5f9eRCSB PDB    PDBbind353aa, >5F9E_1|Chains... *
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID4ra5
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameHUMAN PROTEIN KINASE C THETA PKC-theta
Ligand Name3L0
EC.Number E.C.2.7.11.13
Resolution 2.61(Å)
Affinity (Kd/Ki/IC50)IC50=4nM
Release Year2014
Protein/NA SequenceCheck fasta file
Primary Reference (2015) J.Med.Chem. Vol. 58: pp. 333-346
Ligand Properties
Formula C23H28N5O2
Molecular Weight 406.501
Exact Mass 406.224
No. of atoms 58
No. of bonds 62
Polar Surface Area 61.61
LOGP Value 2.66      (Computed with XLOGP3)
2.51      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 2
No. of Hydrogen Bond Acceptors: 1
No. of Rotatable Bonds: 3
No. of Nitrogen and Oxygen Atoms: 7
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): Q04759  
Entrez Gene IDNCBI Entrez Gene ID: 5588  
ASDInformation of known allosteric effects of PDB entries
 
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