MolNFT v1 · #179473 · protein
Crystal structure of PI3KALPHA selective inhibitor pf-06843195
7K6M · Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic…: “Crystal structure of PI3KALPHA selective inhibitor pf-06843195”. X-ray diffraction, 1 ligand (VXY), 7 pockets (best druggability 0.84). MolNFT v1 #179473 on GenesisL1: 3D…
- PDB
- 7K6M
- Type
- protein
- Length
- 878 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
- VXY
- Pockets
- 7 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 43% 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 | 878 | 43% helix, 18% strand | P42336 |
Ligands and binding sites
- VXY · 2,2-difluoroethyl (3S)-3-{[2'-amino-5-fluoro-2-(morpholin-4-yl)[4,5'-bipyrimidin]-6-yl]amino}-3-(hydroxymethyl)pyrrolidine-1-carboxylate · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 974 | 0.84 | 0.85 | 100 | empty |
| 2 | 1086 | 0.77 | 0.79 | 113 | empty |
| 3 | 220 | 0.64 | 0.82 | 31 | VXY |
| 4 | 210 | 0.55 | 0.79 | 35 | empty |
| 5 | 239 | 0.54 | 0.77 | 38 | empty |
Compared structures
- 7K6M · Crystal structure of PI3Kalpha selective Inhibitor PF-06843195 · 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 0.98
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 P42336
- Elsewhere: RCSB PDB 7K6M · PDBe 7K6M · UniProt P42336
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