MolNFT v2 · #156182 · protein
X-ray structure of human PPARalpha ligand binding domain-GW9662-clofibric acid co-crystals obtained by delipidation and co-crystallization
6KYP · Peroxisome proliferator-activated receptor alpha: “X-ray structure of human PPARalpha ligand binding domain-GW9662-clofibric acid co-crystals obtained by…”. X-ray diffraction at 2.86, 2 ligands (GW9, E0O), 6 pockets (best…
- PDB
- 6KYP
- Type
- protein
- Length
- 540 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.86
- Source
- Homo sapiens
- Molecule
- Peroxisome proliferator-activated receptor alpha
- UniProt
- Q07869
- Ligands
- GW9, E0O
- Pockets
- 6 · best druggability 0.84
Structure
x-ray diffraction · resolution 2.86 · 1 distinct chain · 66% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Peroxisome proliferator-activated receptor alpha | protein | 270 | 66% helix, 5% strand | Q07869 |
Ligands and binding sites
- GW9 · 2-chloro-5-nitro-N-phenylbenzamide · ligand · 6 copies · chains A, B
- E0O · 2-(4-chloranylphenoxy)-2-methyl-propanoic acid · ligand · chains 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 733 | 0.84 | 0.87 | 67 | GW9 |
| 2 | 739 | 0.84 | 0.87 | 58 | GW9, E0O |
| 3 | 106 | 0.36 | 0.73 | 21 | empty |
| 4 | 62 | 0.33 | 0.76 | 13 | empty |
| 5 | 85 | 0.32 | 0.74 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 642 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 covalent (covalent ligand).
Compared structures
- 6KYP · X-ray structure of human pparalpha ligand binding domain-GW9662- clofibric acid… · the same entry in another collection · chain A against A, TM-score 1.00
- Q07869 · AlphaFold monomer V2.0 prediction for peroxisome proliferator- activated receptor alpha… · a predicted model of the same protein · chain A against A, TM-score 0.98
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 Q07869
- Elsewhere: RCSB PDB 6KYP · PDBe 6KYP · UniProt Q07869
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