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PDBsum entry 2qd9

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protein ligands links
Transferase PDB id
2qd9
Jmol
Contents
Protein chain
330 a.a. *
Ligands
LGF
Waters ×139
* Residue conservation analysis
PDB id:
2qd9
Name: Transferase
Title: P38 alpha map kinase inhibitor based on heterobicyclic scaffolds
Structure: Mitogen-activated protein kinase 14. Chain: a. Synonym: map kinase p38 alpha. Engineered: yes
Source: Homo sapiens. Human. Organism_taxid: 9606. Gene: mapk14, csbp, csbp1, csbp2, cspb1, mxi2. Expressed in: escherichia coli. Expression_system_taxid: 562. Expression_system_cell_line: bl21 de3.
Resolution:
1.70Å     R-factor:   0.252     R-free:   0.282
Authors: J.S.Sack
Key ref: T.G.Murali Dhar et al. (2007). Synthesis and SAR of p38alpha MAP kinase inhibitors based on heterobicyclic scaffolds. Bioorg Med Chem Lett, 17, 5019-5024. PubMed id: 17664068 DOI: 10.1016/j.bmcl.2007.07.029
Date:
20-Jun-07     Release date:   21-Aug-07    
PROCHECK
Go to PROCHECK summary
 Headers
 References

Protein chain
Pfam   ArchSchema ?
Q16539  (MK14_HUMAN) -  Mitogen-activated protein kinase 14
Seq:
Struc:
360 a.a.
330 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!
  Cellular component     cell   8 terms 
  Biological process     intracellular signal transduction   71 terms 
  Biochemical function     nucleotide binding     11 terms  

 

 
    reference    
 
 
DOI no: 10.1016/j.bmcl.2007.07.029 Bioorg Med Chem Lett 17:5019-5024 (2007)
PubMed id: 17664068  
 
 
Synthesis and SAR of p38alpha MAP kinase inhibitors based on heterobicyclic scaffolds.
T.G.Murali Dhar, S.T.Wrobleski, S.Lin, J.A.Furch, D.S.Nirschl, Y.Fan, G.Todderud, S.Pitt, A.M.Doweyko, J.S.Sack, A.Mathur, M.McKinnon, J.C.Barrish, J.H.Dodd, G.L.Schieven, K.Leftheris.
 
  ABSTRACT  
 
The synthesis and structure-activity relationships (SAR) of p38alpha MAP kinase inhibitors based on heterobicyclic scaffolds are described. This effort led to the identification of compound (21) as a potent inhibitor of p38alpha MAP kinase with good cellular potency toward the inhibition of TNF-alpha production. X-ray co-crystallography of an oxalamide analog (24) bound to unphosphorylated p38alpha is also disclosed.