Research workbench
Crystal structure of P110ALPHA complexed with NISH2 of P85ALPHA and compound 9D
Analyse Crystal structure of P110ALPHA complexed with NISH2 of P85ALPHA and compound 9D in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4L2Y
- Type
- protein
- Length
- 1,268 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
- XXK, SO4
- Pockets
- 13 · best druggability 0.88
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 | 991 | 41% helix, 19% strand | P42336 |
| B | Phosphatidylinositol 3-kinase regulatory subunit alpha | protein | 277 | 63% helix, 11% strand | P27986 |
Ligands and binding sites
- XXK · 3-amino-5-[4-(morpholin-4-yl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]phenol · ligand · chains A
- SO4 · Sulfate ion · ion · 2 copies · chains A, B
- GOL · Glycerol · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 897 | 0.88 | 0.90 | 104 | empty |
| 2 | 1076 | 0.85 | 0.86 | 93 | empty |
| 3 | 405 | 0.80 | 0.89 | 66 | GOL |
| 4 | 360 | 0.76 | 0.86 | 41 | empty |
| 5 | 321 | 0.70 | 0.83 | 44 | empty |
Interfaces
1 interface between chains.
- A–B · 3871 Ų buried · 49 hydrogen bonds · protein-protein
Compared structures
- 4L2Y · Crystal Structure of p110alpha complexed with niSH2 of p85alpha and compound 9d · 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 4L2Y · PDBe 4L2Y · UniProt P42336 · UniProt P27986
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