› 3n8x

X-ray diffraction
2.75Å resolution

Crystal Structure of Cyclooxygenase-1 in Complex with Nimesulide

Released:
DOI: 10.2210/pdb3n8x/pdb
PDB entry 3n8x coloured by chain, front view.
PDB entry 3n8x coloured by chain, side view.
PDB entry 3n8x coloured by chain, top view.
Source organism: Ovis aries
Primary publication:
Comparison of cyclooxygenase-1 crystal structures: cross-talk between monomers comprising cyclooxygenase-1 homodimers.
Sidhu RS, Lee JY, Yuan C, Smith WL
Biochemistry 49 7069-79 (2010)
PMID: 20669977

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-138844 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecules (3 distinct):
Prostaglandin G/H synthase 1 Chains: A, B
Molecule details ›
Chains: A, B
Length: 553 amino acids
Theoretical weight: 63.72 KDa
Source organism: Ovis aries
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P05979 (Residues: 32-584; Coverage: 96%)
Gene names: COX1, PTGS1
Sequence domains: Animal haem peroxidase
Structure domains:

Ligands and Environments


Cofactor: Ligand HEM 2 x HEM
Carbohydrate polymer : NEW Components: NAG
Carbohydrate polymer
Carbohydrate polymer : NEW Components: NAG, BMA
Carbohydrate polymer
3 bound ligands:
Ligand NAG 2 x NAG
Ligand NIM 2 x NIM
Ligand BOG 2 x BOG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 21-ID-F
Spacegroup: P65
Unit cell:
a: 181.709Å b: 181.709Å c: 103.454Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.182 0.181 0.227
Expression system: Spodoptera frugiperda

Quick links

Citations

10 review citations

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

14 mentions without citation

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