Research workbench
Selective small molecule inhibitor discovered by chemoproteomic assay platform reveals regulation of TH17 cell differentiation by PI3KGAMMA
Analyse Selective small molecule inhibitor discovered by chemoproteomic assay platform… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4AOF
- Type
- protein
- Length
- 836 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
- EC
- 2.7.1.153, 2.7.11.1
- UniProt
- P48736
- Ligands
- 7L0
- Pockets
- 15 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (EC 2.7.1.153, 2.7.11.1) | protein | 836 | 40% helix, 12% strand | P48736 |
Ligands and binding sites
- 7L0 · N-[6-(5-methylsulfonylpyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethanamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 974 | 0.83 | 0.84 | 84 | empty |
| 2 | 85 | 0.72 | 0.95 | 26 | empty |
| 3 | 66 | 0.71 | 0.97 | 23 | empty |
| 4 | 362 | 0.67 | 0.81 | 32 | empty |
| 5 | 401 | 0.66 | 0.79 | 37 | 7L0 |
Compared structures
- 4AOF · Selective small molecule inhibitor discovered by chemoproteomic assay platform reveals… · 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 P48736
- Elsewhere: RCSB PDB 4AOF · PDBe 4AOF · UniProt P48736
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