MolNFT v1 · #110365 · protein
Ppargamma ligand binding domain in complex with sulindac sulfide
4XUH · Peroxisome proliferator-activated receptor gamma: “Ppargamma ligand binding domain in complex with sulindac sulfide”. X-ray diffraction, 1 ligand (SFI), 9 pockets (best druggability 0.85). MolNFT v1 #110365 on GenesisL1: 3D…
- PDB
- 4XUH
- 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
- SFI
- Pockets
- 9 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 67% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Peroxisome proliferator-activated receptor gamma | protein | 264 | 65% helix, 5% strand | P37231 |
| B | Peroxisome proliferator-activated receptor gamma | protein | 258 | 69% helix, 5% strand | P37231 |
Ligands and binding sites
- SFI · 2-[(3Z)-6-fluoranyl-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethanoic acid · ligand · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 645 | 0.85 | 0.89 | 75 | SFI |
| 2 | 638 | 0.83 | 0.87 | 57 | SFI |
| 3 | 384 | 0.67 | 0.80 | 46 | empty |
| 4 | 169 | 0.49 | 0.77 | 20 | empty |
| 5 | 88 | 0.48 | 0.82 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 841 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 4XUH · PPARgamma ligand binding domain in complex with sulindac sulfide · 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 4XUH · PDBe 4XUH · UniProt P37231
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