MolNFT v1 · #134211 · protein
Crystal structure of PI3KALPHA in complex with fragment 22
5SXD · Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic…: “Crystal structure of PI3KALPHA in complex with fragment 22”. X-ray diffraction, 1 ligand (71F), 16 pockets (best druggability 0.88). MolNFT v1 #134211 on GenesisL1: 3D…
- PDB
- 5SXD
- Type
- protein
- Length
- 1,295 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
- 71F
- Pockets
- 16 · best druggability 0.88
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 | 1051 | 41% helix, 16% strand | P42336 |
| B | Phosphatidylinositol 3-kinase regulatory subunit alpha | protein | 244 | 61% helix, 8% strand | P27986 |
Ligands and binding sites
- 71F · 2-methoxybenzoic acid · ligand · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1168 | 0.88 | 0.89 | 139 | 71F |
| 2 | 975 | 0.84 | 0.85 | 91 | empty |
| 3 | 347 | 0.80 | 0.90 | 52 | empty |
| 4 | 57 | 0.64 | 0.94 | 18 | empty |
| 5 | 187 | 0.63 | 0.84 | 30 | empty |
Interfaces
1 interface between chains.
- A–B · 3734 Ų buried · 39 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
- 5SXD · Crystal Structure of PI3Kalpha in complex with fragment 22 · 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 5SXD · PDBe 5SXD · UniProt P42336 · UniProt P27986
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