MolNFT v1 · #54760 · 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
2XYW · Peroxisome proliferator-activated receptor delta: “Novel sulfonylthiadiazoles with an unusual binding mode as partial dual peroxisome proliferator-activated…”. X-ray diffraction, 1 ligand (08S), 4 pockets (best druggability 0.86).…
- PDB
- 2XYW
- Type
- protein
- Length
- 526 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Peroxisome proliferator-activated receptor delta
- UniProt
- Q03181
- Ligands
- 08S
- Pockets
- 4 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 66% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Peroxisome proliferator-activated receptor delta | protein | 263 | 66% helix, 5% strand | Q03181 |
Ligands and binding sites
- 08S · 3-chloro-6-fluoro-N-[2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-1-benzothiophene-2-carboxamide · ligand · 2 copies · chains A, B
- BOG · octyl beta-D-glucopyranoside · additive · 2 copies · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 555 | 0.86 | 0.92 | 50 | 08S |
| 2 | 574 | 0.86 | 0.91 | 50 | 08S |
| 3 | 82 | 0.35 | 0.75 | 15 | BOG |
| 4 | 57 | 0.31 | 0.75 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 35 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 2XYW · 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 2XYW · PDBe 2XYW · UniProt Q03181
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