MolNFT v1 · #74934 · protein
Crystal structure of ppargamma ligand binding domain in complex with monosulfate tetrabromo-bisphenol a (monotbbpa)
3PBA · Peroxisome proliferator-activated receptor gamma: “Crystal structure of ppargamma ligand binding domain in complex with monosulfate tetrabromo-bisphenol a…”. X-ray diffraction, 1 ligand (ZXG), 7 pockets (best druggability 0.81).…
- PDB
- 3PBA
- Type
- protein
- Length
- 511 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Peroxisome proliferator-activated receptor gamma
- UniProt
- P37231
- Ligands
- ZXG
- Pockets
- 7 · best druggability 0.81
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 | 67% helix, 5% strand | P37231 |
| B | Peroxisome proliferator-activated receptor gamma | protein | 249 | 67% helix, 5% strand | P37231 |
Ligands and binding sites
- ZXG · 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenyl hydrogen sulfate · ligand · chains A
- PGO · S-1,2-propanediol · additive · chains B
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 | 708 | 0.81 | 0.85 | 68 | empty |
| 2 | 396 | 0.77 | 0.86 | 47 | ZXG |
| 3 | 340 | 0.60 | 0.77 | 27 | empty |
| 4 | 156 | 0.54 | 0.80 | 25 | empty |
| 5 | 131 | 0.50 | 0.80 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 908 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 3PBA · Crystal structure of PPARgamma ligand binding domain in complex with monosulfate… · 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 3PBA · PDBe 3PBA · UniProt P37231
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