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Related entries of code: 3ns7
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
1bmqRCSB PDB    PDBbind88aa, >1BMQ:B|PDBID|CHAIN|... *
1ibcRCSB PDB    PDBbind88aa, >1IBC:B|PDBID|CHAIN|... at 98%
1rwwRCSB PDB    PDBbind88aa, >1RWW:B|PDBID|CHAIN|... at 100%
1rwxRCSB PDB    PDBbind88aa, >1RWX:B|PDBID|CHAIN|... at 100%
6f6rRCSB PDB    PDBbind88aa, >6F6R:B|PDBID|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 ID3ns7
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameCaspase-1
Ligand Name3NS
EC.Number E.C.
Resolution 2.6(Å)
Affinity (Kd/Ki/IC50)Ki=4.68nM
Release Year2011
Protein/NA SequenceCheck fasta file
Primary Reference (2010) Bioorg.Med.Chem.Lett. Vol. 20: pp. 5184-5190
Ligand Properties
Formula C21H30N4O5
Molecular Weight 418.487
Exact Mass 418.222
No. of atoms 60
No. of bonds 61
Polar Surface Area 133.55
LOGP Value 1.40      (Computed with XLOGP3)
1.86      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 3
No. of Hydrogen Bond Acceptors: 6
No. of Rotatable Bonds: 14
No. of Nitrogen and Oxygen Atoms: 9
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): P29466  
Entrez Gene IDNCBI Entrez Gene ID: 834  
ASDInformation of known allosteric effects of PDB entries

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