MolNFT v1 · #8304 · protein
Molecular recognition of fatty acids by peroxisome proliferator-activated receptors
1GWX · Protein (ppar-delta): “Molecular recognition of fatty acids by peroxisome proliferator-activated receptors”. X-ray diffraction, 1 ligand (433), 5 pockets (best druggability 0.84). MolNFT v1 #8304 on GenesisL1: 3D structure, binding…
- PDB
- 1GWX
- Type
- protein
- Length
- 541 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protein (ppar-delta)
- UniProt
- Q03181
- Ligands
- 433
- Pockets
- 5 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 60% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Protein (ppar-delta) | protein | 270 | 63% helix, 4% strand | Q03181 |
| B | Protein (ppar-delta) | protein | 271 | 58% helix, 4% strand | Q03181 |
Ligands and binding sites
- 433 · 2-(4-{3-[1-[2-(2-chloro-6-fluoro-phenyl)-ethyl]-3-(2,3-dichloro-phenyl)-ureido]-propyl}-phenoxy)-2-methyl-propionic acid · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 562 | 0.84 | 0.89 | 57 | 433 |
| 2 | 579 | 0.82 | 0.87 | 62 | 433 |
| 3 | 68 | 0.36 | 0.77 | 15 | empty |
| 4 | 63 | 0.31 | 0.75 | 14 | empty |
| 5 | 59 | 0.30 | 0.74 | 12 | empty |
Interfaces
1 interface between chains.
- A–B · 240 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 1GWX · Molecular recognition of fatty acids by peroxisome proliferator-activated receptors · the same entry in another collection · chain A against A, TM-score 1.00
- Q03181 · AlphaFold monomer V2.0 prediction for peroxisome proliferator- activated receptor delta… · a predicted model of the same protein · chain A against A, TM-score 0.96
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 1GWX · PDBe 1GWX · UniProt Q03181
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