MolNFT v1 · #82621 · protein
Human ppar gamma ligand binding domain in complex with a gamma selective agonist MEKT21
3VSO · Peroxisome proliferator-activated receptor gamma: “Human ppar gamma ligand binding domain in complex with a gamma selective agonist MEKT21”. X-ray diffraction, 1 ligand (EK1), 8 pockets (best druggability 0.82). MolNFT v1 #82621 on…
- PDB
- 3VSO
- Type
- protein
- Length
- 523 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Peroxisome proliferator-activated receptor gamma
- UniProt
- P37231
- Ligands
- EK1
- Pockets
- 8 · best druggability 0.82
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 | 263 | 68% helix, 5% strand | P37231 |
| B | Peroxisome proliferator-activated receptor gamma | protein | 260 | 67% helix, 5% strand | P37231 |
Ligands and binding sites
- EK1 · (2R)-2-benzyl-3-[4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)phenyl]propanoic acid · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 314 | 0.82 | 0.92 | 38 | empty |
| 2 | 532 | 0.81 | 0.87 | 50 | EK1 |
| 3 | 481 | 0.62 | 0.76 | 46 | empty |
| 4 | 136 | 0.59 | 0.84 | 25 | empty |
| 5 | 133 | 0.55 | 0.82 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 851 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 3VSO · Human PPAR gamma ligand binding domain in complex with a gamma selective agonist mekt21 · 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 3VSO · PDBe 3VSO · UniProt P37231
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