MolNFT v1 · #73366 · protein
Structure-based optimization of pyrazolo -pyrimidine and -pyridine inhibitors of PI3-kinase
3NZU · Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic…: “Structure-based optimization of pyrazolo -pyrimidine and -pyridine inhibitors of PI3-kinase”. X-ray diffraction, 1 ligand (NZU), 10 pockets (best druggability 0.82). MolNFT…
- PDB
- 3NZU
- Type
- protein
- Length
- 822 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
- NZU
- Pockets
- 10 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 45% 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 | 822 | 45% helix, 18% strand | P48736 |
Ligands and binding sites
- NZU · 6-(2H-indazol-4-yl)-1-methyl-N-[3-(methylsulfonyl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1142 | 0.82 | 0.83 | 68 | empty |
| 2 | 520 | 0.70 | 0.79 | 49 | NZU |
| 3 | 436 | 0.67 | 0.79 | 57 | empty |
| 4 | 160 | 0.55 | 0.81 | 30 | empty |
| 5 | 140 | 0.44 | 0.76 | 25 | empty |
Compared structures
- 3NZU · Structure-based Optimization of Pyrazolo -Pyrimidine and -Pyridine Inhibitors of… · 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 3NZU · PDBe 3NZU · UniProt P48736
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