MolNFT v1 · #48884 · protein
2.4 ångström crystal structure of ppar gamma complexed to BVT.13 without co-activator peptides
2Q6S · Peroxisome proliferator-activated receptor gamma: “2.4 ångström crystal structure of ppar gamma complexed to BVT.13 without co-activator peptides”. X-ray diffraction, 1 ligand (PLB), 6 pockets (best druggability 0.81). MolNFT v1…
- PDB
- 2Q6S
- Type
- protein
- Length
- 507 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Peroxisome proliferator-activated receptor gamma
- UniProt
- P37231
- Ligands
- PLB
- Pockets
- 6 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 64% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Peroxisome proliferator-activated receptor gamma | protein | 254 | 66% helix, 5% strand | P37231 |
| B | Peroxisome proliferator-activated receptor gamma | protein | 253 | 63% helix, 5% strand | P37231 |
Ligands and binding sites
- PLB · 2-[(2,4-dichlorobenzoyl)amino]-5-(pyrimidin-2-yloxy)benzoic 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 751 | 0.81 | 0.84 | 94 | PLB |
| 2 | 368 | 0.74 | 0.84 | 48 | empty |
| 3 | 388 | 0.63 | 0.78 | 36 | empty |
| 4 | 72 | 0.40 | 0.79 | 16 | empty |
| 5 | 61 | 0.38 | 0.79 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 918 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 2Q6S · 2.4 angstrom crystal structure of PPAR gamma complexed to BVT.13 without co-activator… · 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 2Q6S · PDBe 2Q6S · UniProt P37231
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