MolNFT v1 · #68866 · protein
Crystal structure of pparg in complex with T2384
3K8S · Peroxisome proliferator-activated receptor gamma: “Crystal structure of pparg in complex with T2384”. X-ray diffraction, 1 ligand (Z27), 8 pockets (best druggability 0.84). MolNFT v1 #68866 on GenesisL1: 3D structure, binding sites…
- PDB
- 3K8S
- Type
- protein
- Length
- 520 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Peroxisome proliferator-activated receptor gamma
- UniProt
- P37231
- Ligands
- Z27
- Pockets
- 8 · best druggability 0.84
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 | 262 | 68% helix, 5% strand | P37231 |
| B | Peroxisome proliferator-activated receptor gamma | protein | 258 | 65% helix, 5% strand | P37231 |
Ligands and binding sites
- Z27 · 2-chloro-N-{3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl}-4-(trifluoromethyl)benzenesulfonamide · ligand · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 525 | 0.84 | 0.90 | 46 | Z27 |
| 2 | 591 | 0.79 | 0.85 | 49 | Z27 |
| 3 | 542 | 0.65 | 0.76 | 52 | empty |
| 4 | 224 | 0.63 | 0.82 | 23 | empty |
| 5 | 146 | 0.55 | 0.82 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 879 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 3K8S · Crystal Structure of PPARg in complex with T2384 · 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 3K8S · PDBe 3K8S · UniProt P37231
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