MolNFT v1 · #57927 · protein
Human ppar gamma ligand binding domain in complex with a gamma selective agonist MO4R
3AN4 · Peroxisome proliferator-activated receptor gamma: “Human ppar gamma ligand binding domain in complex with a gamma selective agonist MO4R”. X-ray diffraction, 1 ligand (M7R), 8 pockets (best druggability 0.81). MolNFT v1 #57927 on…
- PDB
- 3AN4
- Type
- protein
- Length
- 519 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Peroxisome proliferator-activated receptor gamma
- UniProt
- P37231
- Ligands
- M7R
- Pockets
- 8 · best druggability 0.81
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 | 262 | 69% helix, 5% strand | P37231 |
| B | Peroxisome proliferator-activated receptor gamma | protein | 257 | 66% helix, 5% strand | P37231 |
Ligands and binding sites
- M7R · (2R)-2-benzyl-3-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic acid · ligand · chains A
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 | 358 | 0.81 | 0.90 | 45 | empty |
| 2 | 504 | 0.80 | 0.86 | 62 | M7R |
| 3 | 430 | 0.61 | 0.76 | 42 | empty |
| 4 | 115 | 0.55 | 0.84 | 24 | empty |
| 5 | 69 | 0.48 | 0.84 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 935 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 3AN4 · Human PPAR gamma ligand binding domain in complex with a gamma selective agonist MO4R · the same entry in another collection · chain B against B, 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 3AN4 · PDBe 3AN4 · UniProt P37231
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