Research workbench
Mechanisms of ppargamma activation by non-steroidal anti-inflammatory drugs
Analyse Mechanisms of ppargamma activation by non-steroidal anti-inflammatory drugs in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4XTA
- Type
- protein
- Length
- 491 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Peroxisome proliferator-activated receptor gamma
- UniProt
- P37231
- Ligands
- DIF
- Pockets
- 6 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 65% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Peroxisome proliferator-activated receptor gamma | protein | 248 | 67% helix, 5% strand | P37231 |
| B | Peroxisome proliferator-activated receptor gamma | protein | 243 | 63% helix, 5% strand | P37231 |
Ligands and binding sites
- DIF · 2-[2,6-dichlorophenyl)amino]benzeneacetic 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 910 | 0.80 | 0.82 | 92 | DIF |
| 2 | 402 | 0.76 | 0.85 | 57 | DIF |
| 3 | 176 | 0.66 | 0.86 | 29 | empty |
| 4 | 134 | 0.51 | 0.80 | 23 | empty |
| 5 | 136 | 0.42 | 0.75 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 785 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 4XTA · MECHANISMS OF PPARgamma ACTIVATION BY NON-STEROIDAL ANTI-INFLAMMATORY DRUGS · the same entry in another collection · chain B against B, 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 4XTA · PDBe 4XTA · UniProt P37231
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