Research workbench
Structural basis for iloprost as a dual PPARALPHA/DELTA agonist
Analyse Structural basis for iloprost as a dual PPARALPHA/DELTA agonist in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3SP9
- Type
- protein
- Length
- 536 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Peroxisome proliferator-activated receptor delta
- UniProt
- Q03181
- Ligands
- IL2
- Pockets
- 8 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 65% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Peroxisome proliferator-activated receptor delta | protein | 269 | 64% helix, 5% strand | Q03181 |
| B | Peroxisome proliferator-activated receptor delta | protein | 267 | 65% helix, 5% strand | Q03181 |
Ligands and binding sites
- IL2 · (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]hexahydropentalen-2(1H)-ylidene]pentanoic acid · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 395 | 0.84 | 0.91 | 45 | IL2 |
| 2 | 412 | 0.83 | 0.91 | 43 | IL2 |
| 3 | 323 | 0.63 | 0.79 | 40 | empty |
| 4 | 284 | 0.61 | 0.79 | 31 | empty |
| 5 | 121 | 0.42 | 0.76 | 29 | empty |
Interfaces
1 interface between chains.
- A–B · 1104 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 3SP9 · Structural basis for iloprost as a dual PPARalpha/delta agonist · the same entry in another collection · 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 Q03181
- Elsewhere: RCSB PDB 3SP9 · PDBe 3SP9 · UniProt Q03181
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