Research workbench
Aleglitazar, a new, potent, and balanced ppar ALPHA/GAMMA agonist for the treatment of type II diabetes
Analyse Aleglitazar, a new, potent, and balanced ppar ALPHA/GAMMA agonist for the… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3G8I
- Type
- protein
- Length
- 262 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Peroxisome proliferator-activated receptor alpha; Nuclear receptor coactivator 1
- EC
- 2.3.1.48
- UniProt
- Q07869, Q15788
- Ligands
- RO7
- Pockets
- 3 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 69% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Peroxisome proliferator-activated receptor alpha | protein | 254 | 69% helix, 5% strand | Q07869 |
| Z | Nuclear receptor coactivator 1 (EC 2.3.1.48) | protein | 8 | 75% helix, 0% strand | Q15788 |
Ligands and binding sites
- RO7 · (2S)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}propanoic acid · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 432 | 0.85 | 0.92 | 52 | RO7 |
| 2 | 112 | 0.45 | 0.78 | 20 | empty |
| 3 | 55 | 0.30 | 0.76 | 13 | empty |
Interfaces
1 interface between chains.
- A–Z · 566 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 3G8I · Aleglitazar, a new, potent, and balanced PPAR alpha/gamma agonist for the treatment of… · the same entry in another collection · chain A against A, TM-score 1.00
- Q07869 · AlphaFold monomer V2.0 prediction for peroxisome proliferator- activated receptor alpha… · a predicted model of the same protein · chain A against A, TM-score 0.99
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 Q07869
- Every structure of UniProt Q15788
- Elsewhere: RCSB PDB 3G8I · PDBe 3G8I · UniProt Q07869 · UniProt Q15788
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