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PDBsum entry 2r9s

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protein ligands Protein-protein interface(s) links
Signaling protein, transferase PDB id
2r9s
Jmol
Contents
Protein chains
328 a.a. *
Ligands
255 ×2
UNX ×25
TFA ×2
EDO ×6
UNX-UNX
Waters ×182
* Residue conservation analysis
PDB id:
2r9s
Name: Signaling protein, transferase
Title: C-jun n-terminal kinase 3 with 3,5-disubstituted quinoline i
Structure: Mitogen-activated protein kinase 10. Chain: a, b. 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. Gene: mapk10, jnk3, jnk3a, prkm10. Expressed in: escherichia coli bl21(de3). Expression_system_taxid: 469008.
Resolution:
2.40Å     R-factor:   0.209     R-free:   0.290
Authors: J.Habel
Key ref: R.Jiang et al. (2007). 3,5-Disubstituted quinolines as novel c-Jun N-terminal kinase inhibitors. Bioorg Med Chem Lett, 17, 6378-6382. PubMed id: 17911023 DOI: 10.1016/j.bmcl.2007.08.054
Date:
13-Sep-07     Release date:   16-Oct-07    
PROCHECK
Go to PROCHECK summary
 Headers
 References

Protein chains
Pfam   ArchSchema ?
P53779  (MK10_HUMAN) -  Mitogen-activated protein kinase 10
Seq:
Struc:
464 a.a.
328 a.a.*
Key:    PfamA domain  Secondary structure  CATH domain
* PDB and UniProt seqs differ at 3 residue positions (black crosses)

 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.2007.08.054 Bioorg Med Chem Lett 17:6378-6382 (2007)
PubMed id: 17911023  
 
 
3,5-Disubstituted quinolines as novel c-Jun N-terminal kinase inhibitors.
R.Jiang, D.Duckett, W.Chen, J.Habel, Y.Y.Ling, P.LoGrasso, T.M.Kamenecka.
 
  ABSTRACT  
 
The structure-based design and synthesis of a novel series of c-Jun N-terminal kinase (JNK) inhibitors with selectivity against p38 is reported. The unique structure of 3,5-disubstituted quinolines (2) was developed from the previously reported 4-(2,7-phenanthrolin-9-yl)phenol (1). The X-ray crystal structure of 16a in JNK3 reveals an unexpected binding mode for this new scaffold with protein.
 

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.  
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
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.