MolNFT v1 · #90967 · protein
Potent and selective inhibitors of PI3K-delta: obtaining isoform selectivity from the affinity pocket and tryptophan shelf
4EZJ · Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic…: “Potent and selective inhibitors of PI3K-delta: obtaining isoform selectivity from the affinity pocket and…”. X-ray diffraction, 1 ligand (0SC), 15 pockets (best…
- PDB
- 4EZJ
- Type
- protein
- Length
- 834 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, 2.7.11.1
- UniProt
- P48736
- Ligands
- 0SC
- Pockets
- 15 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 45% 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 | 834 | 45% helix, 17% strand | P48736 |
Ligands and binding sites
- 0SC · 2-(1-{[2-(5-fluoro-1H-indol-4-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1100 | 0.82 | 0.83 | 70 | empty |
| 2 | 359 | 0.66 | 0.80 | 48 | 0SC |
| 3 | 52 | 0.65 | 0.95 | 21 | empty |
| 4 | 251 | 0.62 | 0.80 | 28 | empty |
| 5 | 276 | 0.60 | 0.79 | 45 | empty |
Compared structures
- 4EZJ · Potent and Selective Inhibitors of PI3K-delta: Obtaining Isoform Selectivity from the… · 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 4EZJ · PDBe 4EZJ · UniProt P48736
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