MolNFT v1 · #143262 · protein
Crystal structure of human ppargamma ligand binding domain in complex with SR16832
6AUG · Peroxisome proliferator-activated receptor gamma: “Crystal structure of human ppargamma ligand binding domain in complex with SR16832”. X-ray diffraction, 2 ligands (BXG, KNA), 7 pockets (best druggability 0.84). MolNFT v1 #143262…
- PDB
- 6AUG
- Type
- protein
- Length
- 522 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Peroxisome proliferator-activated receptor gamma
- UniProt
- P37231
- Ligands
- BXG, KNA
- Pockets
- 7 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 65% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Peroxisome proliferator-activated receptor gamma | protein | 260 | 67% helix, 4% strand | P37231 |
| B | Peroxisome proliferator-activated receptor gamma | protein | 262 | 62% helix, 5% strand | P37231 |
Ligands and binding sites
- BXG · 2-chloro-N-(6-methoxyquinolin-4-yl)-5-nitrobenzamide · ligand · 2 copies · chains A, B
- KNA · nonanoic acid · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 487 | 0.84 | 0.90 | 55 | BXG |
| 2 | 395 | 0.78 | 0.87 | 54 | BXG, KNA |
| 3 | 336 | 0.61 | 0.78 | 37 | empty |
| 4 | 356 | 0.60 | 0.77 | 26 | empty |
| 5 | 179 | 0.59 | 0.81 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 977 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 6AUG · Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with SR16832 · 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 P37231
- Elsewhere: RCSB PDB 6AUG · PDBe 6AUG · UniProt P37231
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