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PDBsum entry 3mqe

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protein ligands Protein-protein interface(s) links
Oxidoreductase PDB id
3mqe
Jmol
Contents
Protein chains
552 a.a. *
Ligands
HEM ×4
NAG ×8
NAG-NAG-NAG ×4
BOG ×2
416 ×4
Waters ×97
* Residue conservation analysis
PDB id:
3mqe
Name: Oxidoreductase
Title: Structure of sc-75416 bound at the cox-2 active site
Structure: Prostaglandin g/h synthase 2. Chain: a, b, c, d. Fragment: mcox-2 c delta (unp residues 18 to 604). Synonym: cyclooxygenase-2, cox-2, prostaglandin-endoperoxid 2, prostaglandin h2 synthase 2, pgh synthase 2, pghs-2, phs glucocorticoid-regulated inflammatory cyclooxygenase, gripg protein, macrophage activation-associated marker protein p7 2. Engineered: yes
Source: Mus musculus. Mouse. Organism_taxid: 10090. Gene: cox-2, cox2, pghs-b, ptgs2, tis10. Expressed in: spodoptera frugiperda. Expression_system_taxid: 7108
Resolution:
2.80Å     R-factor:   0.241     R-free:   0.290
Authors: J.L.Wang,D.Limburg,M.J.Graneto,J.Springer,J.Rogier,J.R.Kiefe
Key ref: J.L.Wang et al. (2010). The novel benzopyran class of selective cyclooxygenase-2 inhibitors. Part 2: the second clinical candidate having a shorter and favorable human half-life. Bioorg Med Chem Lett, 20, 7159-7163. PubMed id: 20709553 DOI: 10.1016/j.bmcl.2010.07.054
Date:
28-Apr-10     Release date:   27-Oct-10    
PROCHECK
Go to PROCHECK summary
 Headers
 References

Protein chains
Pfam   ArchSchema ?
Q05769  (PGH2_MOUSE) -  Prostaglandin G/H synthase 2
Seq:
Struc:
 
Seq:
Struc:
604 a.a.
552 a.a.
Key:    PfamA domain  Secondary structure  CATH domain

 Enzyme reactions 
   Enzyme class: E.C.1.14.99.1  - Prostaglandin-endoperoxide synthase.
[IntEnz]   [ExPASy]   [KEGG]   [BRENDA]
      Reaction: Arachidonate + AH2 + 2 O2 = prostaglandin H2 + A + H2O
Arachidonate
Bound ligand (Het Group name = HEM)
matches with 51.00% similarity
+ AH(2)
+ 2 × O(2)
= prostaglandin H(2)
+
+ H(2)O
Molecule diagrams generated from .mol files obtained from the KEGG ftp site
 Gene Ontology (GO) functional annotation 
  GO annot!
  Cellular component     protein complex   8 terms 
  Biological process     maintenance of blood-brain barrier   64 terms 
  Biochemical function     lipid binding     10 terms  

 

 
    reference    
 
 
DOI no: 10.1016/j.bmcl.2010.07.054 Bioorg Med Chem Lett 20:7159-7163 (2010)
PubMed id: 20709553  
 
 
The novel benzopyran class of selective cyclooxygenase-2 inhibitors. Part 2: the second clinical candidate having a shorter and favorable human half-life.
J.L.Wang, D.Limburg, M.J.Graneto, J.Springer, J.R.Hamper, S.Liao, J.L.Pawlitz, R.G.Kurumbail, T.Maziasz, J.J.Talley, J.R.Kiefer, J.Carter.
 
  ABSTRACT  
 
No abstract given.