› 5kir

X-ray diffraction
2.7Å resolution

The Structure of Vioxx Bound to Human COX-2

Released:
DOI: 10.2210/pdb5kir/pdb
PDB entry 5kir coloured by chain, front view.
PDB entry 5kir coloured by chain, side view.
PDB entry 5kir coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Crystal structure of rofecoxib bound to human cyclooxygenase-2.
Orlando BJ, Malkowski MG
Acta Crystallogr F Struct Biol Commun 72 772-776 (2016)
PMID: 27710942

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-152890 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecules (2 distinct):
Prostaglandin G/H synthase 2 Chains: A, B
Molecule details ›
Chains: A, B
Length: 551 amino acids
Theoretical weight: 63.41 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P35354 (Residues: 19-569; Coverage: 94%)
Gene names: COX2, PTGS2
Sequence domains: Animal haem peroxidase
Structure domains:

Ligands and Environments


Cofactor: Ligand COH 2 x COH
Carbohydrate polymer : NEW Components: NAG, MAN
Carbohydrate polymer
5 bound ligands:
Ligand RCX 2 x RCX
Ligand NAG 2 x NAG
Ligand NH4 2 x NH4
Ligand GOL 1 x GOL
Ligand PO4 6 x PO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 23-ID-B
Spacegroup: I222
Unit cell:
a: 126.989Å b: 149.422Å c: 185.055Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.18 0.178 0.22
Expression system: Spodoptera frugiperda

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Citations

11 citation in other articles

Identification of Antitumor Active Constituents in Polygonatum sibiricum Flower by UPLC-Q-TOF-MSE and Network Pharmacology.
Huang et al. (2020)
10 more

82 mentions without citation

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