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Related entries of code: 4mss
Entries with 90% protein sequence similarity cutoff in PDBbind
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Complexes with the same small molecule ligand
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Entry Information
PDB ID4mss
Complex TypeProtein-Ligand
PDBbind Subsetrefined set
Protein NameBeta-hexosaminidase 1
Ligand Name2CZ
EC.Number E.C.3.2.1.52
Resolution 1.8(Å)
Affinity (Kd/Ki/IC50)Ki=0.4uM
Release Year2013
Protein/NA SequenceCheck fasta file
Primary Reference (2013) Chem.Commun.(Camb.) Vol. 49: pp. 10983-10985
Ligand Properties
Formula C8H17N2O4
Molecular Weight 205.232
Exact Mass 205.119
No. of atoms 31
No. of bonds 31
Polar Surface Area 106.4
LOGP Value -2.90      (Computed with XLOGP3)
-1.89      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 5
No. of Hydrogen Bond Acceptors: 4
No. of Rotatable Bonds: 5
No. of Nitrogen and Oxygen Atoms: 6
No. of Rings: 1
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): B4EA43  
Entrez Gene IDNCBI Entrez Gene ID: 56557584  
ASDInformation of known allosteric effects of PDB entries

 
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