› 3ntb

X-ray diffraction
2.27Å resolution

Structure of 6-methylthio naproxen analog bound to mCOX-2.

Released:
DOI: 10.2210/pdb3ntb/pdb
PDB entry 3ntb coloured by chain, front view.
PDB entry 3ntb coloured by chain, side view.
PDB entry 3ntb coloured by chain, top view.
Source organism: Mus musculus
Primary publication:
Molecular basis for cyclooxygenase inhibition by the non-steroidal anti-inflammatory drug naproxen.
Duggan KC, Walters MJ, Musee J, Harp JM, Kiefer JR, Oates JA, Marnett LJ
J Biol Chem 285 34950-9 (2010)
PMID: 20810665

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 analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-170244 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecules (2 distinct):
Prostaglandin G/H synthase 2 Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 587 amino acids
Theoretical weight: 67.33 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 4 x HEM
Carbohydrate polymer : NEW Components: NAG
Carbohydrate polymer
3 bound ligands:
Ligand NAG 8 x NAG
Ligand BOG 6 x BOG
Ligand T1N 4 x T1N
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 22-ID
Spacegroup: P21212
Unit cell:
a: 181.197Å b: 134.225Å c: 121.99Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.235 0.231 0.266
Expression system: Spodoptera frugiperda

Quick links

Citations

16 review citations

Enzymes of the cyclooxygenase pathways of prostanoid biosynthesis.
Smith et al. (2011)
15 more

5 mentions without citation

Structural and Chemical Biology of the Interaction of Cyclooxygenase with Substrates and Non-Steroidal Anti-Inflammatory Drugs.
Rouzer et al. (2020)
4 more