› 3nt1

X-ray diffraction
1.73Å resolution

High resolution structure of naproxen:COX-2 complex.

Released:
DOI: 10.2210/pdb3nt1/pdb
PDB entry 3nt1 coloured by chain, front view.
PDB entry 3nt1 coloured by chain, side view.
PDB entry 3nt1 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
Molecule details ›
Chains: A, B
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 2 x HEM
Carbohydrate polymer : NEW Components: NAG
Carbohydrate polymer
4 bound ligands:
Ligand NAG 4 x NAG
Ligand BOG 4 x BOG
Ligand NPS 2 x NPS
Ligand CL 2 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 21-ID-F
Spacegroup: I222
Unit cell:
a: 122.295Å b: 133.233Å c: 181.269Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.168 0.167 0.186
Expression system: Spodoptera frugiperda

Quick links

Citations

15 review citations

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

55 mentions without citation

Molecular docking and structure-based drug design strategies.
Ferreira et al. (2015)
54 more