MolNFT v1 · #85832 · protein
Selective small molecule inhibitor discovered by chemoproteomic assay platform reveals regulation of TH17 cell differentiation by PI3KGAMMA
4AOF · Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic…: “Selective small molecule inhibitor discovered by chemoproteomic assay platform reveals regulation of TH17…”. X-ray diffraction, 1 ligand (7L0), 15 pockets (best…
- 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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