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Structural basis for the structure-activity relationships of Peroxisome Proliferator-Activated Receptor agonists
Analyse Structural basis for the structure-activity relationships of Peroxisome… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2HWQ
- Type
- protein
- Length
- 514 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 1.97
- Source
- Homo sapiens
- Molecule
- Peroxisome proliferator-activated receptor gamma
- UniProt
- P37231
- Ligands
- DRY
- Pockets
- 5 · best druggability 0.82
Structure
x-ray diffraction · resolution 1.97 · 2 distinct chains · 67% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Peroxisome proliferator-activated receptor gamma | protein | 261 | 68% helix, 5% strand | P37231 |
| B | Peroxisome proliferator-activated receptor gamma | protein | 253 | 66% helix, 5% strand | P37231 |
Ligands and binding sites
- DRY · [(1-{3-[(6-benzoyl-1-propyl-2-naphthyl)oxy]propyl}-1H-indol-5-yl)oxy]acetic acid · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1023 | 0.82 | 0.83 | 76 | empty |
| 2 | 647 | 0.81 | 0.85 | 63 | DRY |
| 3 | 254 | 0.58 | 0.78 | 33 | empty |
| 4 | 123 | 0.40 | 0.75 | 22 | empty |
| 5 | 86 | 0.37 | 0.76 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 597 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 2HWQ · Structural basis for the structure-activity relationships of peroxisome… · the same entry in another collection · chain A against A, TM-score 1.00
- P37231 · AlphaFold monomer V2.0 prediction for peroxisome proliferator- activated receptor gamma… · a predicted model of the same protein · chain A against A, TM-score 0.98
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
- Elsewhere: RCSB PDB 2HWQ · PDBe 2HWQ · UniProt P37231
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