MolNFT v1 · #48847 · protein
Crystal structure of ppargamma bound to partial agonist MRL24
2Q5P · Peroxisome proliferator-activated receptor gamma: “Crystal structure of ppargamma bound to partial agonist MRL24”. X-ray diffraction, 1 ligand (241), 5 pockets (best druggability 0.81). MolNFT v1 #48847 on GenesisL1: 3D structure…
- PDB
- 2Q5P
- Type
- protein
- Length
- 501 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Peroxisome proliferator-activated receptor gamma
- UniProt
- P37231
- Ligands
- 241
- Pockets
- 5 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 68% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Peroxisome proliferator-activated receptor gamma | protein | 256 | 69% helix, 5% strand | P37231 |
| B | Peroxisome proliferator-activated receptor gamma | protein | 245 | 67% helix, 5% strand | P37231 |
Ligands and binding sites
- 241 · (2S)-2-(3-{[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]methyl}phenoxy)propanoic acid · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 491 | 0.81 | 0.88 | 56 | 241 |
| 2 | 447 | 0.79 | 0.87 | 51 | 241 |
| 3 | 406 | 0.70 | 0.82 | 47 | empty |
| 4 | 311 | 0.59 | 0.78 | 34 | empty |
| 5 | 126 | 0.41 | 0.75 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 1008 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 2Q5P · Crystal Structure of PPARgamma bound to partial agonist MRL24 · 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 2Q5P · PDBe 2Q5P · UniProt P37231
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.