MolNFT v1 · #179486 · protein
Crystal structure of PI3KALPHA inhibitor 4-0686
7K71 · Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic…: “Crystal structure of PI3KALPHA inhibitor 4-0686”. X-ray diffraction, 1 ligand (VYP), 17 pockets (best druggability 0.80). MolNFT v1 #179486 on GenesisL1: 3D structure…
- PDB
- 7K71
- Type
- protein
- Length
- 843 residues
- Chains
- 1
- 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
- Ligands
- VYP
- Pockets
- 17 · best druggability 0.80
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 alpha isoform (EC 2.7.1.153, 2.7.11.1) | protein | 843 | 45% helix, 18% strand | P42336 |
Ligands and binding sites
- VYP · 2-(morpholin-4-yl)[4,5'-bipyrimidin]-2'-amine · 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 | 710 | 0.80 | 0.84 | 70 | empty |
| 2 | 1106 | 0.78 | 0.80 | 108 | empty |
| 3 | 287 | 0.73 | 0.86 | 40 | empty |
| 4 | 169 | 0.70 | 0.88 | 44 | empty |
| 5 | 190 | 0.69 | 0.87 | 35 | empty |
Compared structures
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
- Elsewhere: RCSB PDB 7K71 · PDBe 7K71 · UniProt P42336
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