MolNFT v1 · #37410 · protein
Structure-based drug design of a novel family of ppar partial agonists: virtual screening, X-ray crystallography and in VITRO/IN vivo biological activities
2G0G · Peroxisome proliferator-activated receptor gamma: “Structure-based drug design of a novel family of ppar partial agonists: virtual screening, X-ray…”. X-ray diffraction, 1 ligand (SP0), 5 pockets (best druggability 0.86). MolNFT v1…
- PDB
- 2G0G
- Type
- protein
- Length
- 542 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Peroxisome proliferator-activated receptor gamma
- UniProt
- P37231
- Ligands
- SP0
- Pockets
- 5 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 63% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Peroxisome proliferator-activated receptor gamma | protein | 271 | 63% helix, 4% strand | P37231 |
Ligands and binding sites
- SP0 · 3-fluoro-N-[1-(4-fluorophenyl)-3-(2-thienyl)-1H-pyrazol-5-yl]benzenesulfonamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 808 | 0.86 | 0.88 | 76 | SP0 |
| 2 | 403 | 0.81 | 0.89 | 54 | empty |
| 3 | 742 | 0.77 | 0.81 | 81 | empty |
| 4 | 62 | 0.32 | 0.75 | 15 | empty |
| 5 | 54 | 0.25 | 0.72 | 10 | empty |
Interfaces
1 interface between chains.
- A–B · 836 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 2G0G · Structure-based drug design of a novel family of PPAR partial agonists: virtual… · 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 2G0G · PDBe 2G0G · UniProt P37231
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