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Related entries of code: 4ivk
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
No similar entries are found!
Complexes with the same small molecule ligand
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No complexes with the same small molecule ligand are found!

Entry Information
PDB ID4ivk
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameCarboxylesterases
Ligand NameCEP
EC.Number E.C.3.1.1.1
Resolution 1.8(Å)
Affinity (Kd/Ki/IC50)Ki=140uM
Release Year2013
Protein/NA SequenceCheck fasta file
Primary Reference (2013) Proteins Vol. 81: pp. 2045-2051
Ligand Properties
Formula C14H16N2O4S2
Molecular Weight 340.418
Exact Mass 340.055
No. of atoms 38
No. of bonds 39
Polar Surface Area 149.04
LOGP Value 1.89      (Computed with XLOGP3)
1.72      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 2
No. of Hydrogen Bond Acceptors: 4
No. of Rotatable Bonds: 6
No. of Nitrogen and Oxygen Atoms: 6
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): K4HQE7  
Entrez Gene IDNo matched NCBI Entrez Gene ID found!
ASDInformation of known allosteric effects of PDB entries

 
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