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Related entries of code: 3le9
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
1zxcRCSB PDB    PDBbind263aa, >1ZXC_1|Chains... at 100%
2a8hRCSB PDB    PDBbind271aa, >2A8H_1|Chains... at 100%
2ddfRCSB PDB    PDBbind257aa, >2DDF_1|Chains... at 99%
2fv5RCSB PDB    PDBbind261aa, >2FV5_1|Chains... at 99%
2fv9RCSB PDB    PDBbind258aa, >2FV9_1|Chains... at 99%
2i47RCSB PDB    PDBbind288aa, >2I47_1|Chains... *
2oi0RCSB PDB    PDBbind266aa, >2OI0_1|Chain... at 98%
3b92RCSB PDB    PDBbind259aa, >3B92_1|Chain... at 100%
3e8rRCSB PDB    PDBbind271aa, >3E8R_1|Chains... at 99%
3ewjRCSB PDB    PDBbind271aa, >3EWJ_1|Chains... at 99%
3g42RCSB PDB    PDBbind288aa, >3G42_1|Chains... at 100%
3kmcRCSB PDB    PDBbind270aa, >3KMC_1|Chains... at 99%
3kmeRCSB PDB    PDBbind270aa, >3KME_1|Chains... at 99%
3l0vRCSB PDB    PDBbind270aa, >3L0V_1|Chains... at 99%
3leaRCSB PDB    PDBbind270aa, >3LEA_1|Chains... at 99%
3lgpRCSB PDB    PDBbind270aa, >3LGP_1|Chains... at 99%
3o64RCSB PDB    PDBbind270aa, >3O64_1|Chains... at 99%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID3le9
Complex TypeProtein-Ligand
PDBbind Subsetrefined set
Protein Namecatalytic domain of TACE (TNF-alpha converting enzyme)
Ligand Name727
EC.Number E.C.3.4.24.86
Resolution 1.85(Å)
Affinity (Kd/Ki/IC50)Ki=6nM
Release Year2010
Protein/NA SequenceCheck fasta file
Primary Reference (2010) Bioorg.Med.Chem.Lett. Vol. 20: pp. 5286-5289
Ligand Properties
Formula C18H16N4O4
Molecular Weight 352.344
Exact Mass 352.117
No. of atoms 42
No. of bonds 45
Polar Surface Area 105.22
LOGP Value 1.55      (Computed with XLOGP3)
1.73      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 3
No. of Hydrogen Bond Acceptors: 3
No. of Rotatable Bonds: 4
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): P78536  
Entrez Gene IDNCBI Entrez Gene ID: 6868  
ASDInformation of known allosteric effects of PDB entries
 
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