Research workbench
4-methylpteridineones as orally active and selective PI3K/MTOR dual inhibitors
Analyse 4-methylpteridineones as orally active and selective PI3K/MTOR dual inhibitors in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3OAW
- Type
- protein
- Length
- 841 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
- UniProt
- P48736
- Ligands
- OAW
- Pockets
- 11 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 44% 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) | protein | 841 | 44% helix, 18% strand | P48736 |
Ligands and binding sites
- OAW · 2-amino-4-methyl-8-(1-methylethyl)-6-(1H-pyrazol-4-yl)pteridin-7(8H)-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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1086 | 0.83 | 0.84 | 82 | empty |
| 2 | 467 | 0.71 | 0.81 | 44 | OAW |
| 3 | 602 | 0.69 | 0.78 | 65 | empty |
| 4 | 169 | 0.57 | 0.81 | 25 | empty |
| 5 | 94 | 0.48 | 0.81 | 18 | empty |
Compared structures
- 3OAW · 4-Methylpteridineones as Orally Active and Selective PI3K/mTOR Dual Inhibitors · 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 3OAW · PDBe 3OAW · UniProt P48736
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