Research workbench
Fragment based discovery of a novel and selective PI3 kinase inhibitor
Analyse Fragment based discovery of a novel and selective PI3 kinase inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3ZW3
- Type
- protein
- Length
- 831 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
- ZW3
- Pockets
- 13 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 46% 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) | protein | 831 | 46% helix, 17% strand | P48736 |
Ligands and binding sites
- ZW3 · N-{6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]imidazo[1,2-a]pyridin-2-yl}acetamide · 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, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1183 | 0.82 | 0.82 | 79 | empty |
| 2 | 115 | 0.78 | 0.97 | 33 | empty |
| 3 | 484 | 0.71 | 0.80 | 53 | ZW3 |
| 4 | 267 | 0.62 | 0.81 | 44 | empty |
| 5 | 295 | 0.62 | 0.79 | 32 | empty |
Compared structures
- 3ZW3 · Fragment based discovery of a novel and selective PI3 Kinase 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 3ZW3 · PDBe 3ZW3 · UniProt P48736
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