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Related entries of code: 4oc6
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
4obzRCSB PDB    PDBbind103aa, >4OBZ_1|Chains... *
4od9RCSB PDB    PDBbind103aa, >4OD9_1|Chains... at 100%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
No complexes with the same small molecule ligand are found!

Entry Information
PDB ID4oc6
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameCathepsin D CatD
Ligand Name2S1
EC.Number E.C.3.4.23.5
Resolution 2.64(Å)
Affinity (Kd/Ki/IC50)IC50=85nM
Release Year2014
Protein/NA SequenceCheck fasta file
Primary Reference (2014) Bioorg.Med.Chem.Lett. Vol. 24: pp. 4141-4150
Ligand Properties
Formula C44H40BrCl2N3O8
Molecular Weight 889.614
Exact Mass 887.138
No. of atoms 98
No. of bonds 103
Polar Surface Area 134.71
LOGP Value 8.08      (Computed with XLOGP3)
8.35      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 2
No. of Hydrogen Bond Acceptors: 5
No. of Rotatable Bonds: 20
No. of Nitrogen and Oxygen Atoms: 11
No. of Rings: 6
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): P07339  
Entrez Gene IDNCBI Entrez Gene ID: 1509  
ASDInformation of known allosteric effects of PDB entries

 
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