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Related entries of code: 6r8r
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
6r8qRCSB PDB    PDBbind383aa, >6R8Q_1|Chain... at 100%
6r8pRCSB PDB    PDBbind383aa, >6R8P_1|Chain... *
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID6r8r
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NamePalmitoleoyl-protein carboxylesterase NOTUM
Ligand NameJV8
EC.Number E.C.3.1.1.98
Resolution 1.27(Å)
Affinity (Kd/Ki/IC50)IC50=0.085uM
Release Year2019
Protein/NA SequenceCheck fasta file
Primary Reference (2019) Medchemcomm Vol. 10: pp. 1361-1369
Ligand Properties
Formula C18H16N2O2
Molecular Weight 292.332
Exact Mass 292.121
No. of atoms 38
No. of bonds 40
Polar Surface Area 51.22
LOGP Value 3.34      (Computed with XLOGP3)
3.63      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 1
No. of Hydrogen Bond Acceptors: 2
No. of Rotatable Bonds: 5
No. of Nitrogen and Oxygen Atoms: 4
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): Q6P988  
Entrez Gene IDNCBI Entrez Gene ID: 147111  
ASDInformation of known allosteric effects of PDB entries
 
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