› 3kk6

X-ray diffraction
2.75Å resolution

Crystal Structure of Cyclooxygenase-1 in complex with celecoxib

Released:
DOI: 10.2210/pdb3kk6/pdb
PDB entry 3kk6 coloured by chain, front view.
PDB entry 3kk6 coloured by chain, side view.
PDB entry 3kk6 coloured by chain, top view.
Source organism: Ovis aries
Primary publication:
Coxibs interfere with the action of aspirin by binding tightly to one monomer of cyclooxygenase-1.
Rimon G, Sidhu RS, Lauver DA, Lee JY, Sharma NP, Yuan C, Frieler RA, Trievel RC, Lucchesi BR, Smith WL
Proc Natl Acad Sci U S A 107 28-33 (2010)
PMID: 19955429

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 (4 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, MAN, BMA
Carbohydrate polymer
Carbohydrate polymer : NEW Components: NAG, NDG
Carbohydrate polymer
Carbohydrate polymer : NEW Components: NAG, MAN, BMA
Carbohydrate polymer
3 bound ligands:
Ligand CEL 2 x CEL
Ligand BOG 4 x BOG
Ligand FLC 1 x FLC
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 21-ID-D
Spacegroup: P65
Unit cell:
a: 181.035Å b: 181.035Å c: 102.698Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.208 0.207 0.242
Expression system: Spodoptera frugiperda

Quick links

Citations

16 review citations

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

49 mentions without citation

Classification of scaffold-hopping approaches.
Sun et al. (2012)
48 more