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Related entries of code: 3ai8
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
1gmyRCSB PDB    PDBbind261aa, >1GMY:C|PDBID|CHAIN|... at 100%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
5y1yRCSB PDB    PDBbindHNQ

Entry Information
PDB ID3ai8
Complex TypeProtein-Ligand
PDBbind Subsetrefined set
Protein NameCathepsin B
Ligand NameHNQ
EC.Number E.C.3.4.22.1
Resolution 2.11(Å)
Affinity (Kd/Ki/IC50)Ki=154.4uM
Release Year2011
Protein/NA SequenceCheck fasta file
Primary Reference (2011) Chemmedchem
Ligand Properties
Formula C9H6N2O3
Molecular Weight 190.156
Exact Mass 190.038
No. of atoms 20
No. of bonds 21
Polar Surface Area 78.94
LOGP Value 1.66      (Computed with XLOGP3)
2.37      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 1
No. of Hydrogen Bond Acceptors: 4
No. of Rotatable Bonds: 1
No. of Nitrogen and Oxygen Atoms: 5
No. of Rings: 2
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): P07858  
Entrez Gene IDNCBI Entrez Gene ID: 1508  
ASDInformation of known allosteric effects of PDB entries

 
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