MolNFT v1 · #5103 · protein
Structure determinants of phosphoinositide 3-kinase inhibition by wortmannin, LY294002, quercetin, myricetin and staurosporine
1E7U · Phosphatidylinositol 3-kinase catalytic subunit: “Structure determinants of phosphoinositide 3-kinase inhibition by wortmannin, LY294002, quercetin, myricetin…”. X-ray diffraction, 1 ligand (KWT), 13 pockets (best druggability…
- PDB
- 1E7U
- Type
- protein
- Length
- 872 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphatidylinositol 3-kinase catalytic subunit
- EC
- 2.7.1.137
- UniProt
- O02697
- Ligands
- KWT
- Pockets
- 13 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phosphatidylinositol 3-kinase catalytic subunit (EC 2.7.1.137) | protein | 872 | 44% helix, 18% strand | O02697 |
Ligands and binding sites
- KWT · (1s,6br,9as,11r,11br)-9A,11B-dimethyl-1-[(methyloxy) methyl]-3,6,9-trioxo-1,6,6B,7,8,9,9A,10,11,11B-decahydro-3H-furo[4, 3,2-de]indeno[4,5-h][2]benzopyran-11-yl acetate · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1016 | 0.83 | 0.84 | 83 | empty |
| 2 | 450 | 0.69 | 0.80 | 46 | empty |
| 3 | 446 | 0.69 | 0.80 | 49 | KWT |
| 4 | 53 | 0.68 | 0.97 | 18 | empty |
| 5 | 287 | 0.63 | 0.80 | 48 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 1E7U · Structure determinants of phosphoinositide 3-kinase inhibition by wortmannin, LY294002… · the same entry in another collection · chain A against A, TM-score 1.00
- O02697 · 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 O02697
- Elsewhere: RCSB PDB 1E7U · PDBe 1E7U · UniProt O02697
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