MolNFT v1 · #111228 · protein
PI3K alpha lipid kinase with active site inhibitor
4YKN · Phosphatidylinositol 3-kinase regulatory subunit alpha…: “PI3K alpha lipid kinase with active site inhibitor”. X-ray diffraction, 1 ligand (4EL), 16 pockets (best druggability 0.85). MolNFT v1 #111228 on GenesisL1: 3D structure…
- PDB
- 4YKN
- Type
- protein
- Length
- 1,205 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphatidylinositol 3-kinase regulatory subunit alpha, phosphatidylinositol…
- EC
- 2.7.1.153, 2.7.11.1
- UniProt
- P27986, P42336
- Ligands
- 4EL
- Pockets
- 16 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phosphatidylinositol 3-kinase regulatory subunit alpha, phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform fusion protein (EC 2.7.1.153, 2.7.11.1) | protein | 1205 | 48% helix, 17% strand | P27986, P42336 |
Ligands and binding sites
- 4EL · 3-(6-methoxypyridin-3-yl)-5-[({4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}amino)methyl]benzoic acid · ligand · 3 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1066 | 0.85 | 0.86 | 91 | empty |
| 2 | 590 | 0.83 | 0.88 | 68 | empty |
| 3 | 391 | 0.79 | 0.88 | 60 | empty |
| 4 | 697 | 0.78 | 0.82 | 79 | empty |
| 5 | 384 | 0.67 | 0.80 | 36 | empty |
Compared structures
- 4YKN · Pi3K alpha lipid kinase with Active Site Inhibitor · 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 0.83
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 P27986
- Every structure of UniProt P42336
- Elsewhere: RCSB PDB 4YKN · PDBe 4YKN · UniProt P27986 · UniProt P42336
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