MolNFT v1 · #76412 · protein
Crystal structure of PI3K-gamma in complex with benzothiazole 82
3QK0 · Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic…: “Crystal structure of PI3K-gamma in complex with benzothiazole 82”. X-ray diffraction, 2 ligands (QK0, SO4), 12 pockets (best druggability 0.83). MolNFT v1 #76412 on…
- PDB
- 3QK0
- Type
- protein
- Length
- 820 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
- QK0, SO4
- Pockets
- 12 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 46% helix, 18% 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 | 820 | 46% helix, 18% strand | P48736 |
Ligands and binding sites
- QK0 · N-[6-(6-chloro-5-{[(4-fluorophenyl)sulfonyl]amino}pyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide · ligand · chains A
- SO4 · Sulfate ion · ion · 3 copies · 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, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1010 | 0.83 | 0.84 | 75 | SO4 |
| 2 | 321 | 0.69 | 0.83 | 34 | empty |
| 3 | 391 | 0.67 | 0.80 | 40 | QK0 |
| 4 | 170 | 0.56 | 0.81 | 30 | empty |
| 5 | 69 | 0.50 | 0.85 | 16 | empty |
Compared structures
- 3QK0 · Crystal structure of PI3K-gamma in complex with benzothiazole 82 · 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 3QK0 · PDBe 3QK0 · UniProt P48736
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