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Related entries of code: 3zki
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
2ewyRCSB PDB    PDBbind383aa, >2EWY_1|Chains... at 99%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
3zovRCSB PDB    PDBbindWZV
Entry Information
PDB ID3zki
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameBETA-SECRETASE 2
Ligand NameWZV
EC.Number E.C.3.4.23.45
Resolution 2.4(Å)
Affinity (Kd/Ki/IC50)IC50=1.2uM
Release Year2013
Protein/NA SequenceCheck fasta file
Primary Reference (2013) Acta Crystallogr.,Sect.D Vol. 69: pp. 1124
Ligand Properties
Formula C20H21F3N5O3
Molecular Weight 436.408
Exact Mass 436.160
No. of atoms 52
No. of bonds 54
Polar Surface Area 111.52
LOGP Value 2.63      (Computed with XLOGP3)
3.03      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 1
No. of Hydrogen Bond Acceptors: 3
No. of Rotatable Bonds: 6
No. of Nitrogen and Oxygen Atoms: 8
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): Q9Y5Z0  
Entrez Gene IDNCBI Entrez Gene ID: 25825  
ASDInformation of known allosteric effects of PDB entries
 
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