MolNFT v1 · #111512 · protein
Human ppar gamma ligand binding domain in complex with a gammma selective synthetic partial agonist MEKT76
4YT1 · Peroxisome proliferator-activated receptor gamma: “Human ppar gamma ligand binding domain in complex with a gammma selective synthetic partial agonist MEKT76”. X-ray diffraction, 1 ligand (JJB), 7 pockets (best druggability 0.82).…
- PDB
- 4YT1
- Type
- protein
- Length
- 518 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Peroxisome proliferator-activated receptor gamma
- UniProt
- P37231
- Ligands
- JJB
- Pockets
- 7 · best druggability 0.82
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 | 261 | 69% helix, 5% strand | P37231 |
| B | Peroxisome proliferator-activated receptor gamma | protein | 257 | 66% helix, 5% strand | P37231 |
Ligands and binding sites
- JJB · N-(benzylsulfonyl)-4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)benzamide · ligand · 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 | 710 | 0.82 | 0.86 | 71 | JJB |
| 2 | 502 | 0.80 | 0.86 | 52 | empty |
| 3 | 460 | 0.64 | 0.77 | 49 | empty |
| 4 | 98 | 0.60 | 0.88 | 19 | empty |
| 5 | 112 | 0.55 | 0.84 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 990 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- 4YT1 · Human PPAR Gamma Ligand Binding Domain in complex with a Gammma Selective Synthetic… · 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 4YT1 · PDBe 4YT1 · UniProt P37231
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