MolNFT v1 · #54761 · 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
2XYX · Peroxisome proliferator-activated receptor delta: “Novel sulfonylthiadiazoles with an unusual binding mode as partial dual peroxisome proliferator-activated…”. X-ray diffraction, 1 ligand (Z00), 4 pockets (best druggability 0.86).…
- PDB
- 2XYX
- Type
- protein
- Length
- 524 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Peroxisome proliferator-activated receptor delta
- UniProt
- Q03181
- Ligands
- Z00
- Pockets
- 4 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 69% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Peroxisome proliferator-activated receptor delta | protein | 261 | 68% helix, 5% strand | Q03181 |
| B | Peroxisome proliferator-activated receptor delta | protein | 263 | 70% helix, 5% strand | Q03181 |
Ligands and binding sites
- Z00 · 4-[2-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]ethyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzenesulfonamide · 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 | 564 | 0.86 | 0.91 | 53 | Z00 |
| 2 | 612 | 0.86 | 0.90 | 58 | Z00 |
| 3 | 53 | 0.39 | 0.81 | 16 | empty |
| 4 | 66 | 0.35 | 0.76 | 16 | empty |
Compared structures
- 2XYX · 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 2XYX · PDBe 2XYX · UniProt Q03181
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