MolNFT v1 · #161208 · protein
PI3K delta in complex with N[2CHLORO5(3,6DIHYDRO2HPYRAN4YL) PYRIDIN3YL]METHANESULFONAMIDE
6Q73 · Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic…: “PI3K delta in complex with N[2CHLORO5(3,6DIHYDRO2HPYRAN4YL) PYRIDIN3YL]METHANESULFONAMIDE”. X-ray diffraction, 1 ligand (HKK), 12 pockets (best druggability 0.81). MolNFT…
- PDB
- 6Q73
- Type
- protein
- Length
- 863 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
- HKK
- Pockets
- 12 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 49% 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 | 863 | 49% helix, 17% strand | O35904 |
Ligands and binding sites
- HKK · ~{N}-[2-chloranyl-5-(3,6-dihydro-2~{H}-pyran-4-yl) pyridin-3-yl]methanesulfonamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1144 | 0.81 | 0.83 | 73 | empty |
| 2 | 728 | 0.72 | 0.78 | 74 | empty |
| 3 | 321 | 0.71 | 0.84 | 47 | empty |
| 4 | 475 | 0.62 | 0.76 | 48 | empty |
| 5 | 321 | 0.60 | 0.77 | 43 | HKK |
Compared structures
- 6Q73 · PI3K delta in complex with N[2chloro5(3,6dihydro2Hpyran4yl)pyridin3yl]methanesulfonamide · 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 6Q73 · PDBe 6Q73 · UniProt O35904
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