MolNFT v1 · #102770 · protein
Crystal structure of PI3KALPHA in complex with DIC4-PIP2
4OVV · Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic…: “Crystal structure of PI3KALPHA in complex with DIC4-PIP2”. X-ray diffraction, 2 ligands (PBU, PO4), 15 pockets (best druggability 0.88). MolNFT v1 #102770 on GenesisL1: 3D…
- PDB
- 4OVV
- Type
- protein
- Length
- 1,283 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform…
- EC
- 2.7.1.153
- UniProt
- P42336, P27986
- Ligands
- PBU, PO4
- Pockets
- 15 · best druggability 0.88
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (EC 2.7.1.153) | protein | 1042 | 39% helix, 16% strand | P42336 |
| B | Phosphatidylinositol 3-kinase regulatory subunit alpha | protein | 241 | 59% helix, 2% strand | P27986 |
Ligands and binding sites
- PBU · (2R)-3-{[(R)-hydroxy{[(1r,2r,3s,4r,5r,6s)-2,3,6-trihydroxy-4,5-bis(phosphonooxy) cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dibutanoate · ligand · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · 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 | 846 | 0.88 | 0.90 | 87 | empty |
| 2 | 1016 | 0.86 | 0.87 | 104 | empty |
| 3 | 440 | 0.80 | 0.88 | 63 | empty |
| 4 | 357 | 0.78 | 0.89 | 44 | empty |
| 5 | 495 | 0.65 | 0.77 | 55 | empty |
Interfaces
1 interface between chains.
- A–B · 3848 Ų buried · 43 hydrogen bonds · protein-protein
Compared structures
- 4OVV · Crystal Structure of PI3Kalpha in complex with diC4-PIP2 · the same entry in another collection · chain A against A, TM-score 1.00
- P42336 · AlphaFold monomer V2.0 prediction for phosphatidylinositol 4,5-bisphosphate 3-kinase… · a predicted model of the same protein · chain A against A, TM-score 0.97
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 P42336
- Every structure of UniProt P27986
- Elsewhere: RCSB PDB 4OVV · PDBe 4OVV · UniProt P42336 · UniProt P27986
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