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Related entries of code: 3zlq
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
3zkqRCSB PDB    PDBbind122aa, >3ZKQ_2|Chain... *
6jszRCSB PDB    PDBbind111aa, >6JSZ_2|Chain... at 100%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
4j0tRCSB PDB    PDBbind6T9
Entry Information
PDB ID3zlq
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameBETA-SECRETASE 2
Ligand Name6T9
EC.Number E.C.3.4.23.45
Resolution 2.1(Å)
Affinity (Kd/Ki/IC50)IC50=0.904uM
Release Year2013
Protein/NA SequenceCheck fasta file
Primary Reference (2013) J.Med.Chem. Vol. 56: pp. 3980
Ligand Properties
Formula C19H20F3N4O3
Molecular Weight 409.382
Exact Mass 409.149
No. of atoms 49
No. of bonds 51
Polar Surface Area 100.44
LOGP Value 3.01      (Computed with XLOGP3)
3.49      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 1
No. of Hydrogen Bond Acceptors: 2
No. of Rotatable Bonds: 6
No. of Nitrogen and Oxygen Atoms: 7
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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