Research workbench
Crystal structure of ppargamma in complex with compound 13
Analyse Crystal structure of ppargamma in complex with compound 13 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4HEE
- Type
- protein
- Length
- 267 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Peroxisome proliferator-activated receptor gamma; Nuclear receptor coactivator 1
- UniProt
- P37231, Q15788
- Ligands
- 14R
- Pockets
- 3 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 69% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| X | Peroxisome proliferator-activated receptor gamma | protein | 251 | 69% helix, 5% strand | P37231 |
| Y | Nuclear receptor coactivator 1 | protein | 16 | 56% helix, 0% strand | Q15788 |
Ligands and binding sites
- 14R · 5-benzyl-2-ethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl}-3,5-dihydro-4H-imidazo[4,5-c]pyridin-4-one · ligand · chains X
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 424 | 0.77 | 0.85 | 45 | 14R |
| 2 | 119 | 0.46 | 0.78 | 16 | empty |
| 3 | 75 | 0.40 | 0.78 | 13 | empty |
Interfaces
1 interface between chains.
- X–Y · 665 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 4HEE · Crystal structure of PPARgamma in complex with compound 13 · the same entry in another collection · chain X against X, 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
- Every structure of UniProt Q15788
- Elsewhere: RCSB PDB 4HEE · PDBe 4HEE · UniProt P37231 · UniProt Q15788
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