MolNFT v1 · #98223 · protein
Crystal structure of P110ALPHA complexed with NISH2 of P85ALPHA and compound 9D
4L2Y · Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic…: “Crystal structure of P110ALPHA complexed with NISH2 of P85ALPHA and compound 9D”. X-ray diffraction, 2 ligands (XXK, SO4), 13 pockets (best druggability 0.88). MolNFT v1…
- 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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