MolNFT v1 · #110370 · protein
Ppargamma ligand binding domain in complex with indomethacin
4XUM · Peroxisome proliferator-activated receptor gamma: “Ppargamma ligand binding domain in complex with indomethacin”. X-ray diffraction, 1 ligand (IMN), 9 pockets (best druggability 0.84). MolNFT v1 #110370 on GenesisL1: 3D structure…
- PDB
- 4XUM
- Type
- protein
- Length
- 520 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Peroxisome proliferator-activated receptor gamma
- UniProt
- P37231
- Ligands
- IMN
- Pockets
- 9 · best druggability 0.84
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 | 260 | 68% helix, 5% strand | P37231 |
| B | Peroxisome proliferator-activated receptor gamma | protein | 260 | 67% helix, 5% strand | P37231 |
Ligands and binding sites
- IMN · Indomethacin · ligand · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 501 | 0.84 | 0.90 | 59 | IMN |
| 2 | 573 | 0.81 | 0.86 | 52 | IMN |
| 3 | 172 | 0.55 | 0.79 | 27 | empty |
| 4 | 237 | 0.53 | 0.76 | 37 | empty |
| 5 | 150 | 0.52 | 0.80 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 864 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 4XUM · PPARgamma ligand binding domain in complex with indomethacin · 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 4XUM · PDBe 4XUM · UniProt P37231
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