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Related entries of code: 4wpn
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
4wp7RCSB PDB    PDBbind501aa, >4WP7_1|Chain... *
5l2mRCSB PDB    PDBbind501aa, >5L2M_1|Chain... at 99%
5l2nRCSB PDB    PDBbind501aa, >5L2N_1|Chain... at 99%
5l2oRCSB PDB    PDBbind501aa, >5L2O_1|Chains... at 99%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID4wpn
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameRetinal dehydrogenase 1, human ALDH1A1
Ligand Name3ST
EC.Number E.C.1.2.1.36
Resolution 1.95(Å)
Affinity (Kd/Ki/IC50)IC50=210nM
Release Year2015
Protein/NA SequenceCheck fasta file
Primary Reference (2015) J.Med.Chem. Vol. 58: pp. 1964-1975
Ligand Properties
Formula C19H31N6O3
Molecular Weight 391.488
Exact Mass 391.246
No. of atoms 59
No. of bonds 61
Polar Surface Area 109.35
LOGP Value 0.43      (Computed with XLOGP3)
1.03      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 2
No. of Hydrogen Bond Acceptors: 4
No. of Rotatable Bonds: 6
No. of Nitrogen and Oxygen Atoms: 9
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): P00352  
Entrez Gene IDNCBI Entrez Gene ID: 216  
ASDInformation of known allosteric effects of PDB entries
 
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