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PDBsum entry 2waj

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protein ligands links
Transferase PDB id
2waj
Jmol
Contents
Protein chain
348 a.a. *
Ligands
SNB
Waters ×178
* Residue conservation analysis
PDB id:
2waj
Name: Transferase
Title: Crystal structure of human jnk3 complexed with a 1-aryl-3,4- dihydroisoquinoline inhibitor
Structure: Mitogen-activated protein kinase 10. Chain: a. Fragment: residues, 39-402. Synonym: stress-activated protein kinase jnk3, c-jun n-term kinase 3, map kinase p49 3f12. Engineered: yes
Source: Homo sapiens. Human. Organism_taxid: 9606. Expressed in: escherichia coli. Expression_system_taxid: 562
Resolution:
2.40Å     R-factor:   0.187     R-free:   0.264
Authors: B.D.Bax,J.A.Christopher,E.J.Jones,J.E.Mosley
Key ref: J.A.Christopher et al. (2009). 1-Aryl-3,4-dihydroisoquinoline inhibitors of JNK3. Bioorg Med Chem Lett, 19, 2230-2234. PubMed id: 19303774 DOI: 10.1016/j.bmcl.2009.02.098
Date:
08-Feb-09     Release date:   31-Mar-09    
PROCHECK
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 Headers
 References

Protein chain
Pfam   ArchSchema ?
P53779  (MK10_HUMAN) -  Mitogen-activated protein kinase 10
Seq:
Struc:
464 a.a.
348 a.a.
Key:    PfamA domain  Secondary structure  CATH domain

 Enzyme reactions 
   Enzyme class: E.C.2.7.11.24  - Mitogen-activated protein kinase.
[IntEnz]   [ExPASy]   [KEGG]   [BRENDA]
      Reaction: ATP + a protein = ADP + a phosphoprotein
ATP
+ protein
= ADP
+ phosphoprotein
Molecule diagrams generated from .mol files obtained from the KEGG ftp site
 Gene Ontology (GO) functional annotation 
  GO annot!
  Biological process     protein phosphorylation   1 term 
  Biochemical function     transferase activity, transferring phosphorus-containing groups     5 terms  

 

 
    reference    
 
 
DOI no: 10.1016/j.bmcl.2009.02.098 Bioorg Med Chem Lett 19:2230-2234 (2009)
PubMed id: 19303774  
 
 
1-Aryl-3,4-dihydroisoquinoline inhibitors of JNK3.
J.A.Christopher, F.L.Atkinson, B.D.Bax, M.J.Brown, A.C.Champigny, T.T.Chuang, E.J.Jones, J.E.Mosley, J.R.Musgrave.
 
  ABSTRACT  
 
A series of 1-aryl-3,4-dihydroisoquinoline inhibitors of JNK3 are described. Compounds 20 and 24 are the most potent inhibitors (pIC50 7.3 and 6.9, respectively in a radiometric filter binding assay), with 10- and 1000-fold selectivity over JNK2 and JNK1, respectively, and selectivity within the wider mitogen-activated protein kinase (MAPK) family against p38alpha and ERK2. X-ray crystallography of 16 reveals a highly unusual binding mode where an H-bond acceptor interaction with the hinge region is made by a chloro substituent.
 

Literature references that cite this PDB file's key reference

  PubMed id Reference
21185177 R.Noël, Y.Shin, X.Song, Y.He, M.Koenig, W.Chen, Y.Y.Ling, L.Lin, C.H.Ruiz, P.LoGrasso, M.D.Cameron, D.R.Duckett, and T.M.Kamenecka (2011).
Synthesis and SAR of 4-(pyrazol-3-yl)-pyridines as novel c-jun N-terminal kinase inhibitors.
  Bioorg Med Chem Lett, 21, 2732-2735.  
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