MolNFT v1 · #134212 · protein
Crystal structure of PI3KALPHA in complex with fragments 19 and 28
5SXE · Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic…: “Crystal structure of PI3KALPHA in complex with fragments 19 and 28”. X-ray diffraction, 2 ligands (71G, ES3), 19 pockets (best druggability 0.86). MolNFT v1 #134212 on…
- PDB
- 5SXE
- Type
- protein
- Length
- 1,273 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, 2.7.11.1
- UniProt
- P42336, P27986
- Ligands
- 71G, ES3
- Pockets
- 19 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 14% 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, 2.7.11.1) | protein | 1048 | 40% helix, 17% strand | P42336 |
| B | Phosphatidylinositol 3-kinase regulatory subunit alpha | protein | 225 | 69% helix, 2% strand | P27986 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
19 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 719 | 0.86 | 0.89 | 100 | 71G |
| 2 | 1012 | 0.84 | 0.85 | 93 | empty |
| 3 | 742 | 0.82 | 0.86 | 65 | empty |
| 4 | 167 | 0.71 | 0.89 | 26 | empty |
| 5 | 184 | 0.69 | 0.87 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 3680 Ų buried · 37 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
- 5SXE · Crystal Structure of PI3Kalpha in complex with fragments 19 and 28 · 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 0.96
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 5SXE · PDBe 5SXE · UniProt P42336 · UniProt P27986
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