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Related entries of code: 4oty
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
4rs0RCSB PDB    PDBbind587aa, >4RS0_1|Chain... 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 ID4oty
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameProstaglandin G/H synthase 2 COX-2 Homodimer
Ligand NameLUR
EC.Number E.C.1.14.99.1
Resolution 2.35(Å)
Affinity (Kd/Ki/IC50)IC50=0.04uM
Release Year2014
Protein/NA SequenceCheck fasta file
Primary Reference (2013) Bioorg.Med.Chem.Lett. Vol. 23: pp. 5860-5864
Ligand Properties
Formula C15H13ClFNO2
Molecular Weight 293.721
Exact Mass 293.062
No. of atoms 33
No. of bonds 34
Polar Surface Area 49.33
LOGP Value 5.46      (Computed with XLOGP3)
4.23      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 1
No. of Hydrogen Bond Acceptors: 2
No. of Rotatable Bonds: 3
No. of Nitrogen and Oxygen Atoms: 3
No. of Rings: 2
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): Q05769  
Entrez Gene IDNCBI Entrez Gene ID: 19225  
ASDInformation of known allosteric effects of PDB entries

 
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