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PDBsum entry 3ctq

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protein ligands links
Transferase PDB id
3ctq
Jmol
Contents
Protein chain
336 a.a. *
Ligands
337
Waters ×143
* Residue conservation analysis
PDB id:
3ctq
Name: Transferase
Title: Structure of map kinase p38 in complex with a 1-o-tolyl-1,2, 3-triazole-4-carboxamide
Structure: Mitogen-activated protein kinase 14. Chain: a. Synonym: mitogen-activated protein kinase p38 alpha, map kinase p38 alpha, cytokine suppressive anti-inflammatory drug-binding protein, csaid-binding protein, csbp, max- interacting protein 2, map kinase mxi2, sapk2a. Engineered: yes
Source: Homo sapiens. Man. Organism_taxid: 9606. Gene: mapk14, csbp, csbp1, csbp2, cspb1, mxi2. Expressed in: escherichia coli
Resolution:
1.95Å     R-factor:   0.230     R-free:   0.269
Authors: K.Qian
Key ref: D.A.Cogan et al. (2008). Structure-based design and subsequent optimization of 2-tolyl-(1,2,3-triazol-1-yl-4-carboxamide) inhibitors of p38 MAP kinase. Bioorg Med Chem Lett, 18, 3251-3255. PubMed id: 18462940 DOI: 10.1016/j.bmcl.2008.04.043
Date:
14-Apr-08     Release date:   27-May-08    
PROCHECK
Go to PROCHECK summary
 Headers
 References

Protein chain
Pfam   ArchSchema ?
Q16539  (MK14_HUMAN) -  Mitogen-activated protein kinase 14
Seq:
Struc:
360 a.a.
336 a.a.*
Key:    PfamA domain  Secondary structure  CATH domain
* PDB and UniProt seqs differ at 4 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!
  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.2008.04.043 Bioorg Med Chem Lett 18:3251-3255 (2008)
PubMed id: 18462940  
 
 
Structure-based design and subsequent optimization of 2-tolyl-(1,2,3-triazol-1-yl-4-carboxamide) inhibitors of p38 MAP kinase.
D.A.Cogan, R.Aungst, E.C.Breinlinger, T.Fadra, D.R.Goldberg, M.H.Hao, R.Kroe, N.Moss, C.Pargellis, K.C.Qian, A.D.Swinamer.
 
  ABSTRACT  
 
A computer-aided drug design strategy leads to the identification of a new class of p38 inhibitors based on the 2-tolyl-(1,2,3-triazol-1-yl-4-carboxamide) scaffold. The tolyl triazole amides provided a potent platform amenable to optimization. Further exploration leads to compounds with greater than 100-fold improvement in binding affinity to p38. Derivatives prepared to alter the physicochemical properties produced inhibitors with IC(50)'s in human whole blood as low as 83 nM.
 

Literature references that cite this PDB file's key reference

  PubMed id Reference
19695105 T.Xu, L.Zhang, X.Wang, D.Wei, and T.Li (2009).
Structure-based substrate screening for an enzyme.
  BMC Bioinformatics, 10, 257.  
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