Research workbench
0072 partial agonist ppar gamma cocrystal
Analyse 0072 partial agonist ppar gamma cocrystal in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4PRG
- Type
- protein
- Length
- 1,080 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protein (peroxisome proliferator activated receptor gamma)
- UniProt
- P37231
- Ligands
- 072
- Pockets
- 17 · best druggability 0.87
Structure
x-ray diffraction · 1 distinct chain · 64% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Protein (peroxisome proliferator activated receptor gamma) | protein | 270 | 64% helix, 5% strand | P37231 |
Ligands and binding sites
- 072 · (+/-)(2S,5S)-3-(4-(4-carboxyphenyl)butyl)-2-heptyl-4-oxo-5-thiazolidine · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 956 | 0.87 | 0.88 | 89 | 072 |
| 2 | 1098 | 0.85 | 0.86 | 90 | 072 |
| 3 | 584 | 0.82 | 0.87 | 52 | 072 |
| 4 | 660 | 0.82 | 0.86 | 55 | 072 |
| 5 | 72 | 0.71 | 0.96 | 17 | empty |
Interfaces
4 interfaces between chains.
- C–D · 902 Ų buried · 10 hydrogen bonds · protein-protein
- A–B · 815 Ų buried · 7 hydrogen bonds · protein-protein
- B–D · 200 Ų buried · 2 hydrogen bonds · protein-protein
- A–C · 137 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 4PRG · 0072 partial agonist ppar gamma cocrystal · 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 4PRG · PDBe 4PRG · UniProt P37231
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