Research workbench
Structure of PIK3CA with covalent inhibitor 19
Analyse Structure of PIK3CA with covalent inhibitor 19 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7R9V
- Type
- protein
- Length
- 855 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, 2.7.11.1
- UniProt
- P42336
- Ligands
- 2Q7
- Pockets
- 11 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 18% 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 | 855 | 45% helix, 18% strand | P42336 |
Ligands and binding sites
- 2Q7 · N-[2-(4-{4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}piperazin-1-yl)-2-oxoethyl]-1-(prop-2-enoyl)piperidine-4-carboxamide · 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, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1196 | 0.84 | 0.84 | 83 | empty |
| 2 | 1058 | 0.77 | 0.79 | 105 | empty |
| 3 | 99 | 0.75 | 0.96 | 25 | empty |
| 4 | 233 | 0.63 | 0.81 | 29 | 2Q7 |
| 5 | 195 | 0.52 | 0.77 | 25 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
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 7R9V · PDBe 7R9V · UniProt P42336
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