MolNFT v1 · #188585 · protein
PI3K alpha in complex with an inhibitor
7TZ7 · Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic…: “PI3K alpha in complex with an inhibitor”. X-ray diffraction, 1 ligand (KVJ), 20 pockets (best druggability 0.85). MolNFT v1 #188585 on GenesisL1: 3D structure, binding…
- PDB
- 7TZ7
- Type
- protein
- Length
- 1,254 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; Isoform 3…
- EC
- 2.7.1.153, 2.7.11.1
- UniProt
- P42336, P27986
- Ligands
- KVJ
- Pockets
- 20 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 17% 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 | 988 | 41% helix, 18% strand | P42336 |
| B | Isoform 3 of phosphatidylinositol 3-kinase regulatory subunit alpha | protein | 266 | 62% helix, 12% strand | P27986 |
Ligands and binding sites
- KVJ · (4S,5R)-3-[2'-amino-2-(morpholin-4-yl)-4'-(trifluoromethyl)[4,5'-bipyrimidin]-6-yl]-4-(hydroxymethyl)-5-methyl-1,3-oxazolidin-2-one · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 15 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 540 | 0.85 | 0.90 | 65 | empty |
| 2 | 1074 | 0.80 | 0.81 | 67 | empty |
| 3 | 187 | 0.74 | 0.90 | 28 | empty |
| 4 | 146 | 0.68 | 0.89 | 34 | empty |
| 5 | 270 | 0.67 | 0.83 | 34 | empty |
Interfaces
1 interface between chains.
- A–B · 3377 Ų buried · 39 hydrogen bonds · protein-protein
Compared structures
- 7TZ7 · PI3K alpha in complex with an inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
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 7TZ7 · PDBe 7TZ7 · UniProt P42336 · UniProt P27986
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