MolNFT v1 · #85206 · protein
Crystal structure of P110ALPHA in complex with ISH2 of P85ALPHA and the inhibitor pik-108
4A55 · Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic…: “Crystal structure of P110ALPHA in complex with ISH2 of P85ALPHA and the inhibitor pik-108”. X-ray diffraction, 1 ligand (P08), 17 pockets (best druggability 0.85). MolNFT…
- PDB
- 4A55
- Type
- protein
- Length
- 1,142 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
- P42337, P27986
- Ligands
- P08
- Pockets
- 17 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 14% 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 | 1001 | 39% helix, 16% strand | P42337 |
| B | Phosphatidylinositol 3-kinase regulatory subunit alpha | protein | 141 | 90% helix, 0% strand | P27986 |
Ligands and binding sites
- P08 · Pik-108 · ligand · 2 copies · 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 | 1152 | 0.85 | 0.86 | 97 | empty |
| 2 | 918 | 0.83 | 0.85 | 110 | empty |
| 3 | 488 | 0.83 | 0.89 | 54 | P08 |
| 4 | 427 | 0.77 | 0.86 | 46 | empty |
| 5 | 317 | 0.64 | 0.80 | 31 | P08 |
Interfaces
1 interface between chains.
- A–B · 2370 Ų buried · 19 hydrogen bonds · protein-protein
Compared structures
- 4A55 · Crystal structure of p110alpha in complex with iSH2 of p85alpha and the inhibitor PIK-108 · the same entry in another collection · chain B against B, TM-score 1.00
- P42337 · 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 P42337
- Every structure of UniProt P27986
- Elsewhere: RCSB PDB 4A55 · PDBe 4A55 · UniProt P42337 · UniProt P27986
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