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Related entries of code: 4gah
Entries with 90% protein sequence similarity cutoff in PDBbind
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Complexes with the same small molecule ligand
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No complexes with the same small molecule ligand are found!

Entry Information
PDB ID4gah
Complex TypeProtein-Ligand
PDBbind Subsetrefined set
Protein NameThioesterase superfamily member 4
Ligand Name0ET
EC.Number E.C.3.1.2.2
Resolution 2.3(Å)
Affinity (Kd/Ki/IC50)Kd=0.8uM
Release Year2012
Protein/NA SequenceCheck fasta file
Primary Reference (2012) Biochemistry Vol. 51: pp. 6490-6492
Ligand Properties
Formula C32H59N7O17P3S
Molecular Weight 938.834
Exact Mass 938.290
No. of atoms 119
No. of bonds 121
Polar Surface Area 442.34
LOGP Value -2.61      (Computed with XLOGP3)
1.46      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 6
No. of Hydrogen Bond Acceptors: 15
No. of Rotatable Bonds: 32
No. of Nitrogen and Oxygen Atoms: 24
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): Q5T1C6  
Entrez Gene IDNCBI Entrez Gene ID: 117145  
ASDInformation of known allosteric effects of PDB entries

 
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