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Related entries of code: 5sym
Entries with 90% protein sequence similarity cutoff in PDBbind
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Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID5sym
Complex TypeProtein-Ligand
PDBbind Subsetrefined set
Protein Namehuman acyl protein thioesterase 1
Ligand Name71Q
EC.Number E.C.3.1.2
Resolution 1.55(Å)
Affinity (Kd/Ki/IC50)Ki=280nM
Release Year2016
Protein/NA SequenceCheck fasta file
Primary Reference (2016) ACS Chem. Biol. Vol. 11: pp. 3374-3382
Ligand Properties
Formula C18H18ClF3N3O3
Molecular Weight 416.802
Exact Mass 416.099
No. of atoms 46
No. of bonds 48
Polar Surface Area 66.99
LOGP Value 3.01      (Computed with XLOGP3)
3.51      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 2
No. of Hydrogen Bond Acceptors: 2
No. of Rotatable Bonds: 6
No. of Nitrogen and Oxygen Atoms: 6
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): O75608  
Entrez Gene IDNCBI Entrez Gene ID: 10434  
ASDInformation of known allosteric effects of PDB entries
 
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