Research workbench
Crystal structure of ppargammma in complex with SR1663
Analyse Crystal structure of ppargammma in complex with SR1663 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4R6S
- Type
- protein
- Length
- 516 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Peroxisome proliferator-activated receptor gamma
- UniProt
- P37231
- Ligands
- 3K2
- Pockets
- 7 · best druggability 0.83
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 | 262 | 68% helix, 5% strand | P37231 |
| B | Peroxisome proliferator-activated receptor gamma | protein | 254 | 67% helix, 5% strand | P37231 |
Ligands and binding sites
- 3K2 · 4'-[(2,3-dimethyl-5-{[(1R)-1-(4-nitrophenyl)ethyl]carbamoyl}-1H-indol-1-yl)methyl]biphenyl-2-carboxylic acid · 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 | 972 | 0.83 | 0.84 | 80 | 3K2 |
| 2 | 746 | 0.82 | 0.85 | 61 | 3K2 |
| 3 | 448 | 0.65 | 0.78 | 39 | empty |
| 4 | 155 | 0.61 | 0.84 | 25 | empty |
| 5 | 117 | 0.56 | 0.84 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 945 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 4R6S · Crystal structure of PPARgammma in complex with SR1663 · 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 4R6S · PDBe 4R6S · UniProt P37231
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