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Related entries of code: 4e5d
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
3iesRCSB PDB    PDBbind551aa, >3IES_1|Chain... *
5wysRCSB PDB    PDBbind550aa, >5WYS_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 ID4e5d
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein Namefirefly luciferase
Ligand Name0NJ
EC.Number E.C.1.13.12.7
Resolution 2.2(Å)
Affinity (Kd/Ki/IC50)IC50=0.6uM
Release Year2012
Protein/NA SequenceCheck fasta file
Primary Reference (2009) J. Med. Chem., Vol.52, pp.1450-1458
Ligand Properties
Formula C14H10FNOS
Molecular Weight 259.299
Exact Mass 259.047
No. of atoms 28
No. of bonds 30
Polar Surface Area 50.36
LOGP Value 4.11      (Computed with XLOGP3)
4.11      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 0
No. of Hydrogen Bond Acceptors: 1
No. of Rotatable Bonds: 2
No. of Nitrogen and Oxygen Atoms: 2
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): P08659  
Entrez Gene IDNo matched NCBI Entrez Gene ID found!
ASDInformation of known allosteric effects of PDB entries

 
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