MolNFT v1 · #134193 · protein
Crystal structure of PI3KALPHA in complex with fragments 17 and 27
5SWT · Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic…: “Crystal structure of PI3KALPHA in complex with fragments 17 and 27”. X-ray diffraction, 2 ligands (71A, 71B), 15 pockets (best druggability 0.87). MolNFT v1 #134193 on…
- PDB
- 5SWT
- Type
- protein
- Length
- 1,308 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
- 71A, 71B
- Pockets
- 15 · best druggability 0.87
Structure
x-ray diffraction · 2 distinct chains · 44% 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, 2.7.11.1) | protein | 1059 | 40% helix, 15% strand | P42336 |
| B | Phosphatidylinositol 3-kinase regulatory subunit alpha | protein | 249 | 63% helix, 6% strand | P27986 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 12 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 886 | 0.87 | 0.90 | 98 | 71A |
| 2 | 729 | 0.82 | 0.86 | 61 | empty |
| 3 | 1173 | 0.81 | 0.82 | 73 | empty |
| 4 | 305 | 0.78 | 0.89 | 43 | empty |
| 5 | 335 | 0.68 | 0.82 | 42 | empty |
Interfaces
1 interface between chains.
- A–B · 3957 Ų buried · 44 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
- 5SWT · Crystal Structure of PI3Kalpha in complex with fragments 17 and 27 · 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 5SWT · PDBe 5SWT · UniProt P42336 · UniProt P27986
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