MolNFT v1 · #123351 · protein
Structure of phosphoinositide 3-kinase gamma (PI3K) bound to the potent inhibitor PIKIN3
5JHB · Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic…: “Structure of phosphoinositide 3-kinase gamma (PI3K) bound to the potent inhibitor PIKIN3”. X-ray diffraction, 2 ligands (6K5, SO4), 11 pockets (best druggability 0.82).…
- PDB
- 5JHB
- Type
- protein
- Length
- 811 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
- 6K5, SO4
- Pockets
- 11 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 46% 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 | 811 | 46% helix, 17% strand | P48736 |
Ligands and binding sites
- 6K5 · [1-{4-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}-3-(chloromethyl)azetidin-3-yl]methanol · ligand · chains A
- SO4 · Sulfate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1183 | 0.82 | 0.83 | 74 | empty |
| 2 | 535 | 0.71 | 0.80 | 54 | empty |
| 3 | 422 | 0.67 | 0.79 | 38 | 6K5 |
| 4 | 237 | 0.60 | 0.80 | 29 | empty |
| 5 | 184 | 0.54 | 0.79 | 33 | empty |
Compared structures
- 5JHB · Structure of Phosphoinositide 3-kinase gamma (PI3K) bound to the potent inhibitor PIKin3 · 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 5JHB · PDBe 5JHB · UniProt P48736
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