Research workbench
X-ray crystal structure of the nuclear hormone receptor ppar-gamma in a complex with a compound with dual ppar gamma agonism and angiotensin II type I receptor antagonism activity
Analyse X-ray crystal structure of the nuclear hormone receptor ppar-gamma in a complex… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3R8A
- Type
- protein
- Length
- 490 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Peroxisome proliferator-activated receptor gamma
- UniProt
- P37231
- Ligands
- HIG
- Pockets
- 7 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 67% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Peroxisome proliferator-activated receptor gamma | protein | 251 | 67% helix, 5% strand | P37231 |
| B | Peroxisome proliferator-activated receptor gamma | protein | 239 | 67% helix, 5% strand | P37231 |
Ligands and binding sites
- HIG · 2-ethyl-5,7-dimethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl}-3H-imidazo[4,5-b]pyridine · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 510 | 0.79 | 0.86 | 46 | HIG |
| 2 | 356 | 0.75 | 0.85 | 45 | HIG |
| 3 | 464 | 0.64 | 0.77 | 57 | empty |
| 4 | 366 | 0.59 | 0.76 | 43 | empty |
| 5 | 140 | 0.58 | 0.84 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 998 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 3R8A · X-ray crystal structure of the nuclear hormone receptor PPAR-gamma in a complex with a… · 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 3R8A · PDBe 3R8A · UniProt P37231
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