MolNFT v1 · #135610 · protein
Human ppardelta ligand-binding domain in complexed with specific agonist 14
5U45 · Peroxisome proliferator-activated receptor delta: “Human ppardelta ligand-binding domain in complexed with specific agonist 14”. X-ray diffraction, 2 ligands (B7G, 7SY), 6 pockets (best druggability 0.86). MolNFT v1 #135610 on…
- PDB
- 5U45
- Type
- protein
- Length
- 527 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Peroxisome proliferator-activated receptor delta
- UniProt
- Q03181
- Ligands
- B7G, 7SY
- Pockets
- 6 · best druggability 0.86
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 | 262 | 66% helix, 5% strand | Q03181 |
| B | Peroxisome proliferator-activated receptor delta | protein | 265 | 69% helix, 5% strand | Q03181 |
Ligands and binding sites
- B7G · heptyl beta-D-glucopyranoside · ligand · 3 copies · chains A, B
- 7SY · 6-(2-{[cyclopropyl(3'-fluoro[1,1'-biphenyl]-4-carbonyl)amino]methyl}phenoxy)hexanoic acid · ligand · 2 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · 4 copies · chains A, B
- PGO · S-1,2-propanediol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 626 | 0.86 | 0.91 | 63 | 7SY, PGO |
| 2 | 704 | 0.86 | 0.89 | 70 | 7SY, B7G, PGO |
| 3 | 485 | 0.75 | 0.83 | 47 | B7G |
| 4 | 92 | 0.43 | 0.79 | 15 | empty |
| 5 | 99 | 0.42 | 0.77 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 701 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 5U45 · Human PPARdelta ligand-binding domain in complexed with specific agonist 14 · 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 5U45 · PDBe 5U45 · UniProt Q03181
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