MolNFT v1 · #90535 · protein
Human ppar gamma in complex with nonanoic acids
4EM9 · Peroxisome proliferator-activated receptor gamma: “Human ppar gamma in complex with nonanoic acids”. X-ray diffraction, 2 ligands (KNA, TCE), 8 pockets (best druggability 0.79). MolNFT v1 #90535 on GenesisL1: 3D structure, binding…
- PDB
- 4EM9
- Type
- protein
- Length
- 502 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Peroxisome proliferator-activated receptor gamma
- UniProt
- P37231
- Ligands
- KNA, TCE
- Pockets
- 8 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 68% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Peroxisome proliferator-activated receptor gamma | protein | 259 | 68% helix, 5% strand | P37231 |
| B | Peroxisome proliferator-activated receptor gamma | protein | 243 | 67% helix, 5% strand | P37231 |
Ligands and binding sites
- KNA · nonanoic acid · ligand · 4 copies · chains A, B
- TCE · 3,3',3''-phosphanetriyltripropanoic acid · ligand · chains B
- GOL · Glycerol · additive · 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 499 | 0.79 | 0.86 | 54 | KNA, GOL |
| 2 | 464 | 0.79 | 0.86 | 57 | KNA, TCE, GOL |
| 3 | 265 | 0.56 | 0.77 | 35 | empty |
| 4 | 243 | 0.53 | 0.76 | 29 | empty |
| 5 | 86 | 0.39 | 0.77 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 953 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 4EM9 · Human PPAR gamma in complex with nonanoic acids · 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 4EM9 · PDBe 4EM9 · UniProt P37231
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