Research workbench
Human ppardelta ligand-binding domain in complexed with specific agonist 11
Analyse Human ppardelta ligand-binding domain in complexed with specific agonist 11 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5U42
- Type
- protein
- Length
- 534 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, 7SM
- Pockets
- 6 · best druggability 0.85
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 | 271 | 69% helix, 5% strand | Q03181 |
| B | Peroxisome proliferator-activated receptor delta | protein | 263 | 69% helix, 5% strand | Q03181 |
Ligands and binding sites
- B7G · heptyl beta-D-glucopyranoside · ligand · 3 copies · chains A, B
- 7SM · 6-(2-{[cyclopropyl(3'-methoxy[1,1'-biphenyl]-4-carbonyl)amino]methyl}phenoxy)hexanoic acid · ligand · 2 copies · chains A, B
- PGO · S-1,2-propanediol · additive · 4 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · 4 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 | 655 | 0.85 | 0.89 | 65 | 7SM, PGO, B7G |
| 2 | 616 | 0.85 | 0.90 | 63 | 7SM, PGO |
| 3 | 428 | 0.74 | 0.84 | 43 | B7G |
| 4 | 118 | 0.43 | 0.77 | 23 | empty |
| 5 | 62 | 0.38 | 0.79 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 715 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 5U42 · Human PPARdelta ligand-binding domain in complexed with specific agonist 11 · 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 5U42 · PDBe 5U42 · UniProt Q03181
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