Research workbench
Design and biological evaluation of novel, balanced dual PPARA/G agonists
Analyse Design and biological evaluation of novel, balanced dual PPARA/G agonists in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3FEI
- Type
- protein
- Length
- 254 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Peroxisome proliferator-activated receptor alpha; Peptide motif 5 of nuclear receptor…
- UniProt
- Q07869, Q15788
- Ligands
- CTM
- Pockets
- 2 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 68% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Peroxisome proliferator-activated receptor alpha | protein | 246 | 68% helix, 5% strand | Q07869 |
| Z | Peptide motif 5 of nuclear receptor coactivator 1 | protein | 8 | 75% helix, 0% strand | Q15788 |
Ligands and binding sites
- CTM · (2S)-3-(4-{[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy}-2-methylphenyl)-2-ethoxypropanoic acid · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 389 | 0.80 | 0.89 | 49 | CTM |
| 2 | 105 | 0.44 | 0.78 | 21 | empty |
Interfaces
1 interface between chains.
- A–Z · 587 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 3FEI · Design and biological evaluation of novel, balanced dual PPARa/g agonists · 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 3FEI · PDBe 3FEI · UniProt Q07869 · UniProt Q15788
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