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Related entries of code: 3re4
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
4jinRCSB PDB    PDBbind258aa, >4JIN_1|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 ID3re4
Complex TypeProtein-Ligand
PDBbind Subsetrefined set
Protein NameRIO-type serine/threonine-protein kinase Rio1
Ligand NameTO1
EC.Number E.C.2.7.11.1
Resolution 2(Å)
Affinity (Kd/Ki/IC50)Kd=40nM
Release Year2012
Protein/NA SequenceCheck fasta file
Primary Reference (2012) Plos One Vol. 7: pp. e37371-e37371
Ligand Properties
Formula C12H13N5O4
Molecular Weight 291.263
Exact Mass 291.097
No. of atoms 34
No. of bonds 36
Polar Surface Area 150.44
LOGP Value -1.62      (Computed with XLOGP3)
-0.92      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 4
No. of Hydrogen Bond Acceptors: 6
No. of Rotatable Bonds: 5
No. of Nitrogen and Oxygen Atoms: 9
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): O28471  
Entrez Gene IDNCBI Entrez Gene ID: 24795547  
ASDInformation of known allosteric effects of PDB entries

 
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