› 6cox

X-ray diffraction
2.8Å resolution

CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A SELECTIVE INHIBITOR, SC-558 IN I222 SPACE GROUP

Released:
DOI: 10.2210/pdb6cox/pdb
PDB entry 6cox coloured by chain, front view.
PDB entry 6cox coloured by chain, side view.
PDB entry 6cox coloured by chain, top view.
Source organism: Mus musculus
Primary publication:
Structural basis for selective inhibition of cyclooxygenase-2 by anti-inflammatory agents.
Kurumbail RG, Stevens AM, Gierse JK, McDonald JJ, Stegeman RA, Pak JY, Gildehaus D, Miyashiro JM, Penning TD, Seibert K, Isakson PC, Stallings WC
Nature 384 644-8
PMID: 8967954

Function and Biology Details

Reaction catalysed: 
Arachidonate + AH(2) + 2 O(2) = prostaglandin H(2) + A + H(2)O
Biochemical function:
Biological process:
Cellular component:
Sequence domains:
Structure domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-170244 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Prostaglandin G/H synthase 2 Chains: A, B
Molecule details ›
Chains: A, B
Length: 587 amino acids
Theoretical weight: 67.32 KDa
Source organism: Mus musculus
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q05769 (Residues: 18-604; Coverage: 100%)
Gene names: Cox-2, Cox2, Pghs-b, Ptgs2, Tis10
Sequence domains:
Structure domains:

Ligands and Environments


Cofactor: Ligand HEM 2 x HEM
2 bound ligands:
Ligand NAG 6 x NAG
Ligand S58 2 x S58
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RUH2R
Spacegroup: I222
Unit cell:
a: 181.17Å b: 132.81Å c: 122.74Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.22 0.22 0.309
Expression system: Spodoptera frugiperda

Quick links

Citations

162 review citations

Cyclooxygenases 1 and 2.
Vane et al. (1998)
161 more

81 mentions without citation

Rational approaches to improving selectivity in drug design.
Huggins et al. (2012)
80 more