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Related entries of code: 3s3r
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
3qsdRCSB PDB    PDBbind254aa, >3QSD_1|Chain... *
3s3qRCSB PDB    PDBbind254aa, >3S3Q_1|Chain... 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 ID3s3r
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameCathepsin B-like peptidase (C01 family)
Ligand Name0IW
EC.Number E.C.3.4.22.1
Resolution 2.64(Å)
Affinity (Kd/Ki/IC50)IC50=2.09nM
Release Year2011
Protein/NA SequenceCheck fasta file
Primary Reference (2011) J.Biol.Chem. Vol. 286: pp. 35770-35781
Ligand Properties
Formula C32H41N4O4S
Molecular Weight 577.757
Exact Mass 577.285
No. of atoms 82
No. of bonds 85
Polar Surface Area 108.4
LOGP Value 4.37      (Computed with XLOGP3)
5.49      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 2
No. of Hydrogen Bond Acceptors: 4
No. of Rotatable Bonds: 15
No. of Nitrogen and Oxygen Atoms: 8
No. of Rings: 4
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): Q8MNY2  
Entrez Gene IDNCBI Entrez Gene ID: 8355619  
ASDInformation of known allosteric effects of PDB entries

 
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