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Related entries of code: 3sz9
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
2vleRCSB PDB    PDBbind494aa, >2VLE_1|Chains... at 100%
4kwfRCSB PDB    PDBbind494aa, >4KWF_1|Chains... at 100%
4kwgRCSB PDB    PDBbind494aa, >4KWG_1|Chains... at 100%
5l13RCSB PDB    PDBbind517aa, >5L13_1|Chains... *
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
No complexes with the same small molecule ligand are found!

Entry Information
PDB ID3sz9
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameAldehyde dehydrogenase, mitochondrial
Ligand NameI3E
EC.Number E.C.1.2.1.3
Resolution 2.1(Å)
Affinity (Kd/Ki/IC50)IC50=5.4uM
Release Year2011
Protein/NA SequenceCheck fasta file
Primary Reference (2011) J.Biol.Chem. Vol. 286: pp. 43486-43494
Ligand Properties
Formula C11H14O
Molecular Weight 162.228
Exact Mass 162.104
No. of atoms 26
No. of bonds 26
Polar Surface Area 17.07
LOGP Value 2.87      (Computed with XLOGP3)
2.84      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 0
No. of Hydrogen Bond Acceptors: 1
No. of Rotatable Bonds: 3
No. of Nitrogen and Oxygen Atoms: 1
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): P05091  
Entrez Gene IDNCBI Entrez Gene ID: 217  
ASDInformation of known allosteric effects of PDB entries

 
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