MolNFT v1 · #39530 · protein
Structural basis for the structure-activity relationships of peroxisome proliferator-activated receptor agonists
2HWR · Peroxisome proliferator-activated receptor gamma: “Structural basis for the structure-activity relationships of peroxisome proliferator-activated receptor…”. X-ray diffraction, 1 ligand (DRD), 5 pockets (best druggability 0.84).…
- PDB
- 2HWR
- Type
- protein
- Length
- 514 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Peroxisome proliferator-activated receptor gamma
- UniProt
- P37231
- Ligands
- DRD
- Pockets
- 5 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 66% 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 | 64% helix, 5% strand | P37231 |
Ligands and binding sites
- DRD · 2-[(1-{3-[(6-benzoyl-1-propyl-2-naphthyl)oxy]propyl}-1H-indol-4-yl)oxy]-2-methylpropanoic 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1095 | 0.84 | 0.85 | 101 | empty |
| 2 | 612 | 0.81 | 0.85 | 50 | DRD |
| 3 | 78 | 0.36 | 0.77 | 17 | empty |
| 4 | 55 | 0.32 | 0.77 | 18 | empty |
| 5 | 62 | 0.30 | 0.75 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 620 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 2HWR · Structural basis for the structure-activity relationships of Peroxisome… · 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
- Elsewhere: RCSB PDB 2HWR · PDBe 2HWR · UniProt P37231
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.