Research workbench
Crystal structure of ppargamma in complex with SR1664
Analyse Crystal structure of ppargamma in complex with SR1664 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4R2U
- Type
- protein
- Length
- 517 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Peroxisome proliferator-activated receptor gamma
- UniProt
- P37231
- Ligands
- 3JX
- Pockets
- 6 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 66% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Peroxisome proliferator-activated receptor gamma | protein | 260 | 68% helix, 5% strand | P37231 |
| D | Peroxisome proliferator-activated receptor gamma | protein | 257 | 63% helix, 5% strand | P37231 |
Ligands and binding sites
- 3JX · 4'-[(2,3-dimethyl-5-{[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl}-1H-indol-1-yl)methyl]biphenyl-2-carboxylic acid · ligand · 2 copies · chains A, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1009 | 0.81 | 0.82 | 89 | 3JX |
| 2 | 544 | 0.81 | 0.86 | 49 | 3JX |
| 3 | 241 | 0.54 | 0.77 | 30 | empty |
| 4 | 57 | 0.49 | 0.86 | 17 | empty |
| 5 | 120 | 0.45 | 0.78 | 23 | empty |
Interfaces
1 interface between chains.
- A–D · 886 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 4R2U · Crystal Structure of PPARgamma in complex with SR1664 · 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 4R2U · PDBe 4R2U · UniProt P37231
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