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Cyclooxygenase-2 (prostaglandin synthase-2) complexed with a non- selective inhibitor, flurbiprofen
Analyse Cyclooxygenase-2 (prostaglandin synthase-2) complexed with a non- selective… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3PGH
- Type
- protein
- Length
- 2,208 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cyclooxygenase-2
- EC
- 1.14.99.1
- UniProt
- Q05769
- Ligands
- HEM, FLP, NAG
- Pockets
- 20 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Cyclooxygenase-2 (EC 1.14.99.1) | protein | 552 | 45% helix, 8% strand | Q05769 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, C, D
- FLP · Flurbiprofen · ligand · 4 copies · chains A, B, C, D
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 12 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 16 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1176 | 0.84 | 0.84 | 116 | FLP |
| 2 | 810 | 0.82 | 0.85 | 91 | empty |
| 3 | 731 | 0.81 | 0.85 | 80 | empty |
| 4 | 816 | 0.80 | 0.83 | 85 | empty |
| 5 | 1009 | 0.79 | 0.81 | 97 | empty |
Interfaces
4 interfaces between chains.
- A–B · 2496 Ų buried · 51 hydrogen bonds · protein-protein
- C–D · 2491 Ų buried · 49 hydrogen bonds · protein-protein
- A–D · 413 Ų buried · 4 hydrogen bonds · protein-protein
- B–C · 31 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 20 disulfide, 12 glycan (disulfide, N-glycosylation).
Compared structures
- 3PGH · Cyclooxygenase-2 (prostaglandin synthase-2) complexed with a non-selective inhibitor… · the same entry in another collection · chain A against A, TM-score 1.00
- Q05769 · AlphaFold monomer V2.0 prediction for prostaglandin G/H synthase 2 (Q05769) · a predicted model of the same protein · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt Q05769
- Elsewhere: RCSB PDB 3PGH · PDBe 3PGH · UniProt Q05769
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