MolNFT v1 · #40721 · protein
3,4,5-trisubstituted isoxazoles as novel ppardelta agonists: PART2
2J14 · Peroxisome proliferator-activated receptor delta: “3,4,5-trisubstituted isoxazoles as novel ppardelta agonists: PART2”. X-ray diffraction, 1 ligand (GNI), 7 pockets (best druggability 0.84). MolNFT v1 #40721 on GenesisL1: 3D…
- PDB
- 2J14
- Type
- protein
- Length
- 504 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Peroxisome proliferator-activated receptor delta
- UniProt
- Q03181
- Ligands
- GNI
- Pockets
- 7 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 71% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Peroxisome proliferator-activated receptor delta | protein | 253 | 71% helix, 5% strand | Q03181 |
| B | Peroxisome proliferator-activated receptor delta | protein | 251 | 71% helix, 5% strand | Q03181 |
Ligands and binding sites
- GNI · (3-{4-[2-(2,4-dichloro-phenoxy)-ethylcarbamoyl]-5-phenyl-isoxazol-3-yl}-phenyl)-acetic 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 443 | 0.84 | 0.91 | 58 | GNI |
| 2 | 424 | 0.82 | 0.89 | 60 | GNI |
| 3 | 249 | 0.60 | 0.80 | 31 | empty |
| 4 | 95 | 0.56 | 0.85 | 23 | empty |
| 5 | 86 | 0.42 | 0.79 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 688 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 2J14 · 3,4,5-Trisubstituted Isoxazoles as Novel PPARdelta Agonists: Part2 · 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 Q03181
- Elsewhere: RCSB PDB 2J14 · PDBe 2J14 · UniProt Q03181
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