MolNFT v1 · #106196 · protein
Crystal structure of apo murine H90W cyclooxygenase-2 complexed with lumiracoxib
4RRZ · Prostaglandin G/H synthase 2: “Crystal structure of apo murine H90W cyclooxygenase-2 complexed with lumiracoxib”. X-ray diffraction, 2 ligands (LUR, NAG), 20 pockets (best druggability 0.84). MolNFT v1 #106196 on GenesisL1: 3D…
- PDB
- 4RRZ
- Type
- protein
- Length
- 2,208 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Prostaglandin G/H synthase 2
- EC
- 1.14.99.1
- UniProt
- Q05769
- Ligands
- LUR, NAG
- Pockets
- 20 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 46% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Prostaglandin G/H synthase 2 (EC 1.14.99.1) | protein | 552 | 46% helix, 9% strand | Q05769 |
Ligands and binding sites
- LUR · {2-[(2-chloro-6-fluorophenyl)amino]-5-methylphenyl}acetic acid · ligand · 4 copies · chains A, B, C, D
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 16 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, 19 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 771 | 0.84 | 0.87 | 102 | LUR |
| 2 | 247 | 0.81 | 0.93 | 57 | LUR |
| 3 | 139 | 0.80 | 0.96 | 24 | LUR |
| 4 | 654 | 0.79 | 0.84 | 62 | empty |
| 5 | 657 | 0.79 | 0.84 | 62 | empty |
Interfaces
2 interfaces between chains.
- A–B · 2633 Ų buried · 49 hydrogen bonds · protein-protein
- C–D · 2625 Ų buried · 52 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 20 disulfide, 12 glycan (disulfide, N-glycosylation).
Compared structures
- 4RRZ · Crystal Structure of Apo Murine H90W Cyclooxygenase-2 Complexed with Lumiracoxib · 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 4RRZ · PDBe 4RRZ · UniProt Q05769
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