MolNFT v1 · #47027 · protein
Ajulemic acid, a synthetic cannabinoid bound to ppar gamma
2OM9 · Peroxisome proliferator-activated receptor gamma: “Ajulemic acid, a synthetic cannabinoid bound to ppar gamma”. X-ray diffraction, 1 ligand (AJA), 15 pockets (best druggability 0.86). MolNFT v1 #47027 on GenesisL1: 3D structure…
- PDB
- 2OM9
- Type
- protein
- Length
- 1,060 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Peroxisome proliferator-activated receptor gamma
- UniProt
- P37231
- Ligands
- AJA
- Pockets
- 15 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 67% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Peroxisome proliferator-activated receptor gamma | protein | 270 | 66% helix, 4% strand | P37231 |
| B, D | Peroxisome proliferator-activated receptor gamma | protein | 260 | 67% helix, 5% strand | P37231 |
Ligands and binding sites
- AJA · (6ar,10ar)-3-(1,1-dimethylheptyl)-1-hydroxy-6,6-dimethyl-6A,7,10,10A-tetrahydro-6H-benzo[c]chromene-9-carboxylic acid · ligand · 8 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 662 | 0.86 | 0.90 | 60 | AJA |
| 2 | 658 | 0.86 | 0.90 | 59 | AJA |
| 3 | 646 | 0.85 | 0.89 | 57 | AJA |
| 4 | 730 | 0.83 | 0.86 | 61 | AJA |
| 5 | 705 | 0.81 | 0.85 | 50 | AJA |
Interfaces
3 interfaces between chains.
- A–B · 532 Ų buried · 5 hydrogen bonds · protein-protein
- A–C · 452 Ų buried · 3 hydrogen bonds · protein-protein
- A–D · 332 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 2OM9 · Ajulemic acid, a synthetic cannabinoid bound to PPAR gamma · 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 2OM9 · PDBe 2OM9 · UniProt P37231
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