Research workbench
PQR309 - a potent, brain-penetrant, orally bioavailable, pan-class I PI3K/MTOR inhibitor as clinical candidate in oncology
Analyse PQR309 - a potent, brain-penetrant, orally bioavailable, pan-class I PI3K/MTOR… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5OQ4
- Type
- protein
- Length
- 834 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
- EC
- 2.7.1.153, 2.7.11.1
- UniProt
- P48736
- Ligands
- A3W, SO4
- Pockets
- 13 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 46% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (EC 2.7.1.153, 2.7.11.1) | protein | 834 | 46% helix, 18% strand | P48736 |
Ligands and binding sites
- A3W · 5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine · ligand · chains A
- SO4 · Sulfate ion · ion · 2 copies · 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, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1170 | 0.81 | 0.82 | 87 | empty |
| 2 | 547 | 0.73 | 0.81 | 52 | A3W |
| 3 | 66 | 0.70 | 0.96 | 20 | empty |
| 4 | 400 | 0.66 | 0.80 | 55 | SO4 |
| 5 | 245 | 0.61 | 0.80 | 41 | empty |
Compared structures
- 5OQ4 · PQR309 - a Potent, Brain-Penetrant, Orally Bioavailable, pan-Class I PI3K/mTOR 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 P48736
- Elsewhere: RCSB PDB 5OQ4 · PDBe 5OQ4 · UniProt P48736
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