Research workbench
Crystal structure of PI3K alpha in complex with a 7-(3-(piperazin-1- YL)PHENYL)PYRROLO[2,1-F][1,2,4] triazin-4-amine deriviatine
Analyse Crystal structure of PI3K alpha in complex with a 7-(3-(piperazin-1… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5UBR
- Type
- protein
- Length
- 887 residues
- Chains
- 1
- 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
- UniProt
- P42336
- Ligands
- 85S
- Pockets
- 11 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 44% 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) | protein | 887 | 44% helix, 17% strand | P42336 |
Ligands and binding sites
- 85S · 1-[4-(3-{4-amino-5-[1-(oxan-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)piperazin-1-yl]ethan-1-one · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1184 | 0.82 | 0.83 | 88 | empty |
| 2 | 1117 | 0.77 | 0.79 | 107 | empty |
| 3 | 275 | 0.61 | 0.79 | 31 | 85S |
| 4 | 88 | 0.61 | 0.88 | 18 | empty |
| 5 | 183 | 0.51 | 0.77 | 27 | empty |
Compared structures
- 5UBR · Crystal structure of PI3K alpha in complex with a… · 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 0.99
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
- Elsewhere: RCSB PDB 5UBR · PDBe 5UBR · UniProt P42336
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