Research workbench
Structure-based design of indole propionic acids as novel pparag co- agonists
Analyse Structure-based design of indole propionic acids as novel pparag co- agonists in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2GTK
- Type
- protein
- Length
- 268 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Peroxisome proliferator-activated receptor gamma; Decamer from nuclear receptor…
- UniProt
- P37231, Q15788
- Ligands
- 208
- Pockets
- 2 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 68% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Peroxisome proliferator-activated receptor gamma | protein | 258 | 67% helix, 5% strand | P37231 |
| B | Decamer from nuclear receptor coactivator 1 | protein | 10 | 70% helix, 0% strand | Q15788 |
Ligands and binding sites
- 208 · (2S)-3-(1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-indol-5-yl)-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 | 478 | 0.79 | 0.86 | 55 | 208 |
| 2 | 106 | 0.48 | 0.80 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 556 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 2GTK · Structure-based Design of Indole Propionic Acids as Novel PPARag CO-Agonists · 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 P37231
- Every structure of UniProt Q15788
- Elsewhere: RCSB PDB 2GTK · PDBe 2GTK · UniProt P37231 · UniProt Q15788
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