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PDBsum entry 2b1p

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Transferase PDB id
2b1p
Jmol
Contents
Protein chain
331 a.a. *
Ligands
SO4
AIZ
BME
Waters ×188
* Residue conservation analysis
PDB id:
2b1p
Name: Transferase
Title: Inhibitor complex of jnk3
Structure: Mitogen-activated protein kinase 10. Chain: a. Fragment: residues 46-400. Synonym: c-jun n-terminal kinase 3, stress-activated protein kinase jnk3, map kinase p49 3f12. Engineered: yes
Source: Homo sapiens. Human. Organism_taxid: 9606. Expressed in: escherichia coli. Expression_system_taxid: 562
Resolution:
1.90Å     R-factor:   0.220     R-free:   0.267
Authors: B.M.Swahn,F.Huerta,E.Kallin,J.Malmstrom,T.Weigelt,J.Viklund, P.Womack,Y.Xue,L.Ohberg
Key ref: B.M.Swahn et al. (2005). Design and synthesis of 6-anilinoindazoles as selective inhibitors of c-Jun N-terminal kinase-3. Bioorg Med Chem Lett, 15, 5095-5099. PubMed id: 16140012 DOI: 10.1016/j.bmcl.2005.06.083
Date:
16-Sep-05     Release date:   16-Sep-06    
PROCHECK
Go to PROCHECK summary
 Headers
 References

Protein chain
Pfam   ArchSchema ?
P53779  (MK10_HUMAN) -  Mitogen-activated protein kinase 10
Seq:
Struc:
464 a.a.
331 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.2005.06.083 Bioorg Med Chem Lett 15:5095-5099 (2005)
PubMed id: 16140012  
 
 
Design and synthesis of 6-anilinoindazoles as selective inhibitors of c-Jun N-terminal kinase-3.
B.M.Swahn, F.Huerta, E.Kallin, J.Malmström, T.Weigelt, J.Viklund, P.Womack, Y.Xue, L.Ohberg.
 
  ABSTRACT  
 
The structure-based design and synthesis of a new series of c-Jun N-terminal kinase-3 inhibitors with selectivity against JNK1 and p38alpha is reported. The novel series of substituted 6-anilinoindazoles were designed based on a combination of hits from high throughput screening and X-ray crystal structure information of the compounds crystallized into the JNK3 ATP binding active site.
 

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.  
19942586 D.Huang, T.Zhou, K.Lafleur, C.Nevado, and A.Caflisch (2010).
Kinase selectivity potential for inhibitors targeting the ATP binding site: a network analysis.
  Bioinformatics, 26, 198-204.  
19947601 T.Kamenecka, R.Jiang, X.Song, D.Duckett, W.Chen, Y.Y.Ling, J.Habel, J.D.Laughlin, J.Chambers, M.Figuera-Losada, M.D.Cameron, L.Lin, C.H.Ruiz, and P.V.LoGrasso (2010).
Synthesis, biological evaluation, X-ray structure, and pharmacokinetics of aminopyrimidine c-jun-N-terminal kinase (JNK) inhibitors.
  J Med Chem, 53, 419-431.
PDB code: 3kvx
19271755 S.K.De, J.L.Stebbins, L.H.Chen, M.Riel-Mehan, T.Machleidt, R.Dahl, H.Yuan, A.Emdadi, E.Barile, V.Chen, R.Murphy, and M.Pellecchia (2009).
Design, synthesis, and structure-activity relationship of substrate competitive, selective, and in vivo active triazole and thiadiazole inhibitors of the c-Jun N-terminal kinase.
  J Med Chem, 52, 1943-1952.  
19282190 S.K.De, L.H.Chen, J.L.Stebbins, T.Machleidt, M.Riel-Mehan, R.Dahl, V.Chen, H.Yuan, E.Barile, A.Emdadi, R.Murphy, and M.Pellecchia (2009).
Discovery of 2-(5-nitrothiazol-2-ylthio)benzo[d]thiazoles as novel c-Jun N-terminal kinase inhibitors.
  Bioorg Med Chem, 17, 2712-2717.  
19261605 T.Kamenecka, J.Habel, D.Duckett, W.Chen, Y.Y.Ling, B.Frackowiak, R.Jiang, Y.Shin, X.Song, and P.Lograsso (2009).
Structure-Activity Relationships and X-ray Structures Describing the Selectivity of Aminopyrazole Inhibitors for c-Jun N-terminal Kinase 3 (JNK3) over p38.
  J Biol Chem, 284, 12853-12861.
PDB codes: 3fi2 3fi3
19433357 Y.Shin, W.Chen, J.Habel, D.Duckett, Y.Y.Ling, M.Koenig, Y.He, T.Vojkovsky, P.LoGrasso, and T.M.Kamenecka (2009).
Synthesis and SAR of piperazine amides as novel c-jun N-terminal kinase (JNK) inhibitors.
  Bioorg Med Chem Lett, 19, 3344-3347.
PDB code: 3fv8
16937364 M.A.Bogoyevitch (2006).
The isoform-specific functions of the c-Jun N-terminal Kinases (JNKs): differences revealed by gene targeting.
  Bioessays, 28, 923-934.  
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. Where a reference describes a PDB structure, the PDB code is shown on the right.