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Related entries of code: 4yfi
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
4yffRCSB PDB    PDBbind311aa, >4YFF_1|Chains... at 99%
6b5jRCSB PDB    PDBbind311aa, >6B5J_1|Chains... at 99%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID4yfi
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameTroponin I-Interacting Kinase (TNNI3K)
Ligand Name4CW
EC.Number E.C.2.7.11.1
Resolution 2.7(Å)
Affinity (Kd/Ki/IC50)IC50=500nM
Release Year2015
Protein/NA SequenceCheck fasta file
Primary Reference (2015) J.Med.Chem. Vol. 58: pp. 7431-7448
Ligand Properties
Formula C12H12N6O2S
Molecular Weight 304.328
Exact Mass 304.074
No. of atoms 33
No. of bonds 35
Polar Surface Area 121.04
LOGP Value 0.94      (Computed with XLOGP3)
2.55      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 3
No. of Hydrogen Bond Acceptors: 5
No. of Rotatable Bonds: 4
No. of Nitrogen and Oxygen Atoms: 8
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): Q59H18  
Entrez Gene IDNCBI Entrez Gene ID: 100526835  51086  
ASDInformation of known allosteric effects of PDB entries
 
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