Research workbench
Achieving multi-isoform PI3K inhibition in a series of substituted 3,4-dihydro-2H-BENZO[1,4]OXAZINES
Analyse Achieving multi-isoform PI3K inhibition in a series of substituted… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3DPD
- Type
- protein
- Length
- 846 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
- 41A
- Pockets
- 13 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 15% 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 | 846 | 44% helix, 15% strand | P48736 |
Ligands and binding sites
- 41A · 5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one · ligand · 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 | 978 | 0.83 | 0.84 | 70 | empty |
| 2 | 54 | 0.70 | 0.98 | 20 | empty |
| 3 | 459 | 0.70 | 0.80 | 45 | 41A |
| 4 | 354 | 0.67 | 0.81 | 52 | empty |
| 5 | 152 | 0.58 | 0.83 | 28 | empty |
Compared structures
- 3DPD · Achieving multi-isoform PI3K inhibition in a series of substituted… · 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 3DPD · PDBe 3DPD · UniProt P48736
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