MolNFT v1 · #123350 · protein
Structure of phosphoinositide 3-kinase gamma (PI3K) bound to the potent inhibitor PIKIN2
5JHA · Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic…: “Structure of phosphoinositide 3-kinase gamma (PI3K) bound to the potent inhibitor PIKIN2”. X-ray diffraction, 2 ligands (6K7, SO4), 16 pockets (best druggability 0.82).…
- PDB
- 5JHA
- Type
- protein
- Length
- 803 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
- 6K7, SO4
- Pockets
- 16 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 17% 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 | 803 | 47% helix, 17% strand | P48736 |
Ligands and binding sites
- 6K7 · [1-{4-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-6-(morpholin-4-yl)pyrimidin-2-yl}-3-(chloromethyl)azetidin-3-yl]methanol · ligand · chains A
- SO4 · Sulfate ion · ion · 4 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1166 | 0.82 | 0.83 | 78 | SO4 |
| 2 | 112 | 0.77 | 0.97 | 36 | empty |
| 3 | 455 | 0.70 | 0.80 | 44 | empty |
| 4 | 326 | 0.64 | 0.79 | 35 | 6K7 |
| 5 | 179 | 0.59 | 0.82 | 34 | SO4 |
Compared structures
- 5JHA · Structure of Phosphoinositide 3-kinase gamma (PI3K) bound to the potent inhibitor PIKin2 · 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 5JHA · PDBe 5JHA · UniProt P48736
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