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PDBsum entry 2i0h

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protein ligands links
Transferase PDB id
2i0h
Jmol
Contents
Protein chain
349 a.a. *
Ligands
222 ×2
GOL ×2
Waters ×455
* Residue conservation analysis
PDB id:
2i0h
Name: Transferase
Title: The structure of p38alpha in complex with an arylpyridazinon
Structure: Mitogen-activated protein kinase 14. Chain: a. Synonym: mitogen-activated protein kinase p38 alpha, map ki alpha, cytokine suppressive anti-inflammatory drug-binding csaid-binding protein, csbp, max-interacting protein 2, map mxi2, sapk2a. Engineered: yes. Mutation: yes
Source: Homo sapiens. Human. Organism_taxid: 9606. Gene: mapk14, csbp, csbp1, csbp2, mxi2. Expressed in: escherichia coli bl21(de3). Expression_system_taxid: 469008.
Resolution:
2.00Å     R-factor:   0.178     R-free:   0.228
Authors: S.R.Natarajan,S.T.Heller,K.Nam,S.B.Singh,G.Scapin,S.Patel, J.E.Thompson,C.E.Fitzgerald,S.J.O'Keefe
Key ref: S.R.Natarajan et al. (2006). p38 MAP kinase inhibitors. Part 6: 2-arylpyridazin-3-ones as templates for inhibitor design. Bioorg Med Chem Lett, 16, 5809-5813. PubMed id: 16945533 DOI: 10.1016/j.bmcl.2006.08.074
Date:
10-Aug-06     Release date:   17-Oct-06    
PROCHECK
Go to PROCHECK summary
 Headers
 References

Protein chain
Pfam   ArchSchema ?
Q16539  (MK14_HUMAN) -  Mitogen-activated protein kinase 14
Seq:
Struc:
360 a.a.
349 a.a.*
Key:    PfamA domain  Secondary structure  CATH domain
* PDB and UniProt seqs differ at 1 residue position (black cross)

 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.2006.08.074 Bioorg Med Chem Lett 16:5809-5813 (2006)
PubMed id: 16945533  
 
 
p38 MAP kinase inhibitors. Part 6: 2-arylpyridazin-3-ones as templates for inhibitor design.
S.R.Natarajan, S.T.Heller, K.Nam, S.B.Singh, G.Scapin, S.Patel, J.E.Thompson, C.E.Fitzgerald, S.J.O'Keefe.
 
  ABSTRACT  
 
p38 inhibitors based on 3,4-dihydropyrido[4,3-d]pyrimidazin-2-one template were synthesized and their SAR explored. Benchmark compounds 30, 35, and 36 were found to be potent against the enzyme. Crystal structure of p38 in complex with 30 indicated a key pi-stacking interaction with the pendant tyrosine residue-35 in the glycine-rich loop.
 

Literature references that cite this PDB file's key reference

  PubMed id Reference
19622861 S.B.Patel, P.M.Cameron, S.J.O'Keefe, B.Frantz-Wattley, J.Thompson, E.A.O'Neill, T.Tennis, L.Liu, J.W.Becker, and G.Scapin (2009).
The three-dimensional structure of MAP kinase p38beta: different features of the ATP-binding site in p38beta compared with p38alpha.
  Acta Crystallogr D Biol Crystallogr, 65, 777-785.
PDB codes: 3gc7 3gc8 3gc9
19514026 S.Kazemi, D.M.Krüger, F.Sirockin, and H.Gohlke (2009).
Elastic potential grids: accurate and efficient representation of intermolecular interactions for fully flexible docking.
  ChemMedChem, 4, 1264-1268.  
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 codes are shown on the right.