MolNFT v1 · #84051 · protein
Hppargamma ligand binding domain in complex with 6-oxo- tetracosahexaenoic acid
3X1I · Peroxisome proliferator-activated receptor gamma: “Hppargamma ligand binding domain in complex with 6-oxo- tetracosahexaenoic acid”. X-ray diffraction, 1 ligand (66B), 6 pockets (best druggability 0.80). MolNFT v1 #84051 on…
- PDB
- 3X1I
- Type
- protein
- Length
- 494 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Peroxisome proliferator-activated receptor gamma
- UniProt
- P37231
- Ligands
- 66B
- Pockets
- 6 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 70% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Peroxisome proliferator-activated receptor gamma | protein | 257 | 70% helix, 5% strand | P37231 |
| B | Peroxisome proliferator-activated receptor gamma | protein | 237 | 71% helix, 5% strand | P37231 |
Ligands and binding sites
- 66B · (8E,12Z,15Z,18Z,21Z)-6-oxotetracosa-8,12,15,18,21-pentaenoic acid · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 519 | 0.80 | 0.86 | 54 | 66B |
| 2 | 583 | 0.80 | 0.85 | 59 | 66B |
| 3 | 339 | 0.61 | 0.78 | 40 | empty |
| 4 | 151 | 0.57 | 0.83 | 25 | empty |
| 5 | 288 | 0.56 | 0.77 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 899 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 3X1I · hPPARgamma Ligand binding domain in complex with 6-oxo-tetracosahexaenoic acid · 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 3X1I · PDBe 3X1I · UniProt P37231
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