MolNFT v1 · #108560 · protein
Crystal structure of a novel TETRAHYDROPYRAZOLO[1,5-A]PYRAZINE in an engineered PI3K alpha
4WAF · Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic…: “Crystal structure of a novel TETRAHYDROPYRAZOLO[1,5-A]PYRAZINE in an engineered PI3K alpha”. X-ray diffraction, 1 ligand (3K6), 17 pockets (best druggability 0.84). MolNFT…
- PDB
- 4WAF
- Type
- protein
- Length
- 1,267 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform…
- EC
- 2.7.1.153, 2.7.11.1
- UniProt
- P42336, P27986
- Ligands
- 3K6
- Pockets
- 17 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 46% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (EC 2.7.1.153, 2.7.11.1) | protein | 1017 | 41% helix, 19% strand | P42336 |
| B | Phosphatidylinositol 3-kinase regulatory subunit alpha | protein | 250 | 66% helix, 9% strand | P27986 |
Ligands and binding sites
- 3K6 · N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1197 | 0.84 | 0.85 | 111 | empty |
| 2 | 661 | 0.84 | 0.88 | 62 | empty |
| 3 | 1089 | 0.82 | 0.83 | 86 | empty |
| 4 | 219 | 0.68 | 0.85 | 33 | empty |
| 5 | 519 | 0.68 | 0.78 | 48 | empty |
Interfaces
1 interface between chains.
- A–B · 3213 Ų buried · 39 hydrogen bonds · protein-protein
Compared structures
- 4WAF · Crystal Structure of a novel tetrahydropyrazolo[1,5-a]pyrazine in an engineered PI3K alpha · the same entry in another collection · chain A against A, TM-score 1.00
- P42336 · 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 0.99
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 P42336
- Every structure of UniProt P27986
- Elsewhere: RCSB PDB 4WAF · PDBe 4WAF · UniProt P42336 · UniProt P27986
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