MolNFT v1 · #186316 · protein
Structure of PIK3CA with covalent inhibitor 22
7R9Y · Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic…: “Structure of PIK3CA with covalent inhibitor 22”. X-ray diffraction, 1 ligand (2IX), 10 pockets (best druggability 0.85). MolNFT v1 #186316 on GenesisL1: 3D structure…
- PDB
- 7R9Y
- Type
- protein
- Length
- 853 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
- 2IX
- Pockets
- 10 · best druggability 0.85
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, 2.7.11.1) | protein | 853 | 44% helix, 17% strand | P42336 |
Ligands and binding sites
- 2IX · 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]-N-methyl-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
10 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1018 | 0.85 | 0.86 | 86 | empty |
| 2 | 821 | 0.78 | 0.81 | 104 | empty |
| 3 | 104 | 0.74 | 0.95 | 23 | empty |
| 4 | 244 | 0.63 | 0.81 | 32 | 2IX |
| 5 | 176 | 0.57 | 0.80 | 28 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 7R9Y · Structure of PIK3CA with covalent inhibitor 22 · 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
- Elsewhere: RCSB PDB 7R9Y · PDBe 7R9Y · UniProt P42336
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