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PDBsum entry 3n4c
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protein ligands Protein-protein interface(s) links
Hydrolase/hydrolase inhibitor PDB id
3n4c

 

 

 

 

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Contents
Protein chain
217 a.a.
Ligands
EF3 ×2
DMS ×2
SO4
Waters ×195
PDB id:
3n4c
Name: Hydrolase/hydrolase inhibitor
Title: 6-phenyl-1h-imidazo[4,5-c]pyridine-4-carbonitrile as cathepsin s inhibitors
Structure: Cathepsin s. Chain: a, b. Fragment: unp residues 115 to 331. Engineered: yes
Source: Homo sapiens. Human. Organism_taxid: 9606. Strain: sapiens. Gene: ctss, homo sapiens. Expressed in: trichoplusia ni. Expression_system_taxid: 7111.
Resolution:
1.90Å     R-factor:   0.251     R-free:   0.286
Authors: X.Fradera,J.C.M.Uitdehaag,M.Van Zeeland
Key ref: J.Cai et al. (2010). 6-Phenyl-1H-imidazo[4,5-c]pyridine-4-carbonitrile as cathepsin S inhibitors. Bioorg Med Chem Lett, 20, 4350-4354. PubMed id: 20598883
Date:
21-May-10     Release date:   06-Apr-11    
PROCHECK
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 Headers
 References

Protein chains
Pfam   ArchSchema ?
P25774  (CATS_HUMAN) -  Cathepsin S from Homo sapiens
Seq:
Struc: 		331 a.a.
217 a.a.
Key:    PfamA domain  Secondary structure  CATH domain

 Enzyme reactions 
   Enzyme class: E.C.3.4.22.27  - cathepsin S.
[IntEnz]   [ExPASy]   [KEGG]   [BRENDA]
      Reaction: Similar to cathepsin L, but with much less activity on Z-Phe-Arg-|-NHMec, and more activity on the Z-Val-Val-Arg-|-Xaa compound.

 

 
Bioorg Med Chem Lett 20:4350-4354 (2010)
PubMed id: 20598883  
 
 
6-Phenyl-1H-imidazo[4,5-c]pyridine-4-carbonitrile as cathepsin S inhibitors.
J.Cai, M.Baugh, D.Black, C.Long, D.Jonathan Bennett, M.Dempster, X.Fradera, J.Gillespie, F.Andrews, S.Boucharens, J.Bruin, K.S.Cameron, I.Cumming, W.Hamilton, P.S.Jones, A.Kaptein, E.Kinghorn, M.Maidment, I.Martin, A.Mitchell, Z.Rankovic, J.Robinson, P.Scullion, J.C.Uitdehaag, P.Vink, P.Westwood, M.van Zeeland, L.van Berkom, M.Bastiani, T.Meulemans.
 
  ABSTRACT  
 
6-Phenyl-1H-imidazo[4,5-c]pyridine-4-carbonitrile analogues were identified as potent and selective cathepsin S inhibitor against both purified enzyme and in human JY cell based cellular assays. This core has a very stable thio-trapping nitrile war-head in comparison with the well reported pyrimidine-2-carbonitrile cysteine cathepsin inhibitors. Compound 47 is also very potent in in vivo mouse spleenic Lip10 accumulation assays.
 

Literature references that cite this PDB file's key reference

  PubMed id Reference
21342054 A.Lee-Dutra, D.K.Wiener, and S.Sun (2011).
Cathepsin S inhibitors: 2004-2010.
  Expert Opin Ther Pat, 21, 311-337.  
21112200 T.van den Hoorn, P.Paul, M.L.Jongsma, and J.Neefjes (2011).
Routes to manipulate MHC class II antigen presentation.
  Curr Opin Immunol, 23, 88-95.  
The most recent references are shown first. Citation data come partly from CiteXplore and partly from an automated harvesting procedure. Note that this is likely to be only a partial list as not all journals are covered by either method. However, we are continually building up the citation data so more and more references will be included with time.

 

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