MolNFT v1 · #152272 · protein
Crystal structure of ppargamma with compound BR102375K
6ICJ · Peroxisome proliferator-activated receptor gamma: “Crystal structure of ppargamma with compound BR102375K”. X-ray diffraction, 1 ligand (A0L), 2 pockets (best druggability 0.82). MolNFT v1 #152272 on GenesisL1: 3D structure, binding…
- PDB
- 6ICJ
- Type
- protein
- Length
- 265 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Peroxisome proliferator-activated receptor gamma; Nuclear receptor coactivator 1
- EC
- 2.3.1.48
- UniProt
- P37231, Q15788
- Ligands
- A0L
- Pockets
- 2 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 65% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Peroxisome proliferator-activated receptor gamma | protein | 254 | 65% helix, 5% strand | P37231 |
| B | Nuclear receptor coactivator 1 (EC 2.3.1.48) | protein | 11 | 64% helix, 0% strand | Q15788 |
Ligands and binding sites
- A0L · 2-butyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-3-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl}pyrimidin-4(3H)-one · ligand · chains A
- GOL · Glycerol · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 515 | 0.82 | 0.88 | 56 | A0L |
| 2 | 59 | 0.35 | 0.77 | 12 | GOL |
Interfaces
1 interface between chains.
- A–B · 549 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 6ICJ · Crystal structure of PPARgamma with compound BR102375K · 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
- Every structure of UniProt Q15788
- Elsewhere: RCSB PDB 6ICJ · PDBe 6ICJ · UniProt P37231 · UniProt Q15788
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