MolNFT v1 · #161203 · protein
PI3K delta in complex with N(2CHLORO5PHENYLPYRIDIN3YL) benzenesulfonamide
6Q6Y · Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic…: “PI3K delta in complex with N(2CHLORO5PHENYLPYRIDIN3YL) benzenesulfonamide”. X-ray diffraction, 1 ligand (HKQ), 11 pockets (best druggability 0.81). MolNFT v1 #161203 on…
- PDB
- 6Q6Y
- Type
- protein
- Length
- 862 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
- O35904
- Ligands
- HKQ
- Pockets
- 11 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 48% 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 | 862 | 48% helix, 17% strand | O35904 |
Ligands and binding sites
- HKQ · ~{N}-(2-chloranyl-5-phenyl-pyridin-3-yl) benzenesulfonamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1154 | 0.81 | 0.82 | 77 | empty |
| 2 | 304 | 0.72 | 0.85 | 49 | empty |
| 3 | 661 | 0.69 | 0.77 | 57 | empty |
| 4 | 469 | 0.62 | 0.76 | 47 | empty |
| 5 | 301 | 0.62 | 0.79 | 39 | HKQ |
Compared structures
- 6Q6Y · PI3K delta in complex with N(2chloro5phenylpyridin3yl)benzenesulfonamide · the same entry in another collection · chain A against A, TM-score 1.00
- O35904 · 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 O35904
- Elsewhere: RCSB PDB 6Q6Y · PDBe 6Q6Y · UniProt O35904
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