Research workbench
Discovery of thiazolobenzoxepin PI3-kinase inhibitors that spare the PI3-kinase beta isoform
Analyse Discovery of thiazolobenzoxepin PI3-kinase inhibitors that spare the PI3-kinase… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4J6I
- Type
- protein
- Length
- 833 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.9
- Source
- Homo sapiens
- Molecule
- Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
- EC
- 2.7.1.153, 2.7.11.1
- UniProt
- P48736
- Ligands
- 1JV
- Pockets
- 18 · best druggability 0.82
Structure
x-ray diffraction · resolution 2.9 · 1 distinct chain · 44% helix, 17% 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 | 833 | 44% helix, 17% strand | P48736 |
Ligands and binding sites
- 1JV · 2-methyl-1-(4-{2-[1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-4,5-dihydro[1]benzoxepino[5,4-d][1,3]thiazol-8-yl}-1H-pyrazol-1-yl)propan-2-ol · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
18 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1153 | 0.82 | 0.83 | 68 | empty |
| 2 | 322 | 0.67 | 0.81 | 38 | empty |
| 3 | 320 | 0.65 | 0.80 | 30 | 1JV |
| 4 | 127 | 0.51 | 0.80 | 23 | empty |
| 5 | 184 | 0.47 | 0.75 | 33 | empty |
Compared structures
- 4J6I · Discovery of thiazolobenzoxepin PI3-kinase inhibitors that spare the PI3-kinase beta… · the same entry in another collection · chain A against A, TM-score 1.00
- P48736 · AlphaFold monomer V2.0 prediction for phosphatidylinositol 4,5-bisphosphate 3-kinase… · a predicted model of the same protein · chain A against A, TM-score 0.98
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 4J6I · PDBe 4J6I · UniProt P48736
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