MolNFT v1 · #54747 · protein
Novel sulfonylthiadiazoles with an unusual binding mode as partial dual peroxisome proliferator-activated receptor (ppar) gamma-delta agonists with high potency and in-vivo efficacy
2XYJ · Peroxisome proliferator-activated receptor delta: “Novel sulfonylthiadiazoles with an unusual binding mode as partial dual peroxisome proliferator-activated…”. X-ray diffraction, 1 ligand (WLM), 4 pockets (best druggability 0.84).…
- PDB
- 2XYJ
- Type
- protein
- Length
- 522 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Peroxisome proliferator-activated receptor delta
- UniProt
- Q03181
- Ligands
- WLM
- Pockets
- 4 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 68% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Peroxisome proliferator-activated receptor delta | protein | 263 | 65% helix, 5% strand | Q03181 |
| B | Peroxisome proliferator-activated receptor delta | protein | 259 | 70% helix, 5% strand | Q03181 |
Ligands and binding sites
- WLM · 5-chloro-2-methoxy-N-[2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]benzamide · ligand · 4 copies · chains A, B
- 1PE · Pentaethylene glycol · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 817 | 0.84 | 0.86 | 65 | WLM |
| 2 | 545 | 0.83 | 0.89 | 50 | WLM |
| 3 | 805 | 0.70 | 0.76 | 62 | WLM |
| 4 | 140 | 0.44 | 0.75 | 17 | 1PE |
Interfaces
1 interface between chains.
- A–B · 422 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 2XYJ · Novel Sulfonylthiadiazoles with an Unusual Binding Mode as Partial Dual Peroxisome… · 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 2XYJ · PDBe 2XYJ · UniProt Q03181
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