Browse entries in the PDBbind-CN Database

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Related entries of code: 4bs5
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
4bsqRCSB PDB    PDBbind225aa, >4BSQ_1|Chain... at 100%
4mzoRCSB PDB    PDBbind225aa, >4MZO_1|Chains... at 100%
4mzsRCSB PDB    PDBbind225aa, >4MZS_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 ID4bs5
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameCATHEPSIN S
Ligand NameMG2
EC.Number E.C.3.4.22.27
Resolution 1.25(Å)
Affinity (Kd/Ki/IC50)IC50=6nM
Release Year2013
Protein/NA SequenceCheck fasta file
Primary Reference (2013) J.Med.Chem. Vol. 56: pp. 9789-9801
Ligand Properties
Formula C16H19F3N3O3S
Molecular Weight 390.401
Exact Mass 390.110
No. of atoms 45
No. of bonds 47
Polar Surface Area 112.08
LOGP Value 1.16      (Computed with XLOGP3)
3.62      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 2
No. of Hydrogen Bond Acceptors: 3
No. of Rotatable Bonds: 6
No. of Nitrogen and Oxygen Atoms: 6
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): O70370  
Entrez Gene IDNCBI Entrez Gene ID: 13040  
ASDInformation of known allosteric effects of PDB entries

 
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