MolNFT v1 · #122535 · protein
Discovery and pharmacological characterization of novel quinazoline- based PI3K delta-selective inhibitors
5IS5 · Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic…: “Discovery and pharmacological characterization of novel quinazoline- based PI3K delta-selective inhibitors”. X-ray diffraction, 1 ligand (6CY), 9 pockets (best druggability…
- PDB
- 5IS5
- Type
- protein
- Length
- 785 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
- EC
- 2.7.1.153
- UniProt
- Q3UDT3
- Ligands
- 6CY
- Pockets
- 9 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (EC 2.7.1.153) | protein | 785 | 47% helix, 17% strand | Q3UDT3 |
Ligands and binding sites
- 6CY · 5-{4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl}-2-methoxypyridine-3-carbonitrile · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1166 | 0.78 | 0.80 | 83 | empty |
| 2 | 592 | 0.76 | 0.82 | 95 | empty |
| 3 | 752 | 0.72 | 0.78 | 87 | empty |
| 4 | 279 | 0.62 | 0.79 | 46 | 6CY |
| 5 | 135 | 0.56 | 0.82 | 20 | empty |
Compared structures
- 5IS5 · Discovery and Pharmacological Characterization of Novel Quinazoline-based PI3K… · 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 Q3UDT3
- Elsewhere: RCSB PDB 5IS5 · PDBe 5IS5 · UniProt Q3UDT3
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