MolNFT v1 · #134180 · protein
Crystal structure of PI3KALPHA in complex with fragments 5 and 21
5SWG · Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic…: “Crystal structure of PI3KALPHA in complex with fragments 5 and 21”. X-ray diffraction, 2 ligands (AX7, CAQ), 14 pockets (best druggability 0.87). MolNFT v1 #134180 on…
- PDB
- 5SWG
- Type
- protein
- Length
- 1,297 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
- AX7, CAQ
- Pockets
- 14 · best druggability 0.87
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 15% 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 | 1042 | 41% helix, 16% strand | P42336 |
| B | Phosphatidylinositol 3-kinase regulatory subunit alpha | protein | 255 | 62% helix, 9% strand | P27986 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 590 | 0.87 | 0.92 | 90 | CAQ |
| 2 | 940 | 0.83 | 0.85 | 76 | empty |
| 3 | 912 | 0.83 | 0.85 | 90 | AX7 |
| 4 | 232 | 0.78 | 0.92 | 51 | empty |
| 5 | 707 | 0.68 | 0.76 | 57 | empty |
Interfaces
1 interface between chains.
- A–B · 4210 Ų buried · 44 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 modified (phosphorylation).
Compared structures
- 5SWG · Crystal Structure of PI3Kalpha in complex with fragments 5 and 21 · 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 5SWG · PDBe 5SWG · UniProt P42336 · UniProt P27986
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