MolNFT v1 · #96646 · protein

Co-crystal structures of the lipid kinase PI3K alpha with pan and isoform selective inhibitors

4JPS · Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic…: “Co-crystal structures of the lipid kinase PI3K alpha with pan and isoform selective inhibitors”. X-ray diffraction, 2 ligands (1LT, SCN), 16 pockets (best druggability…

PDB: 4JPS
Type: protein
Length: 1,226 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: 1LT, SCN
Pockets: 16 · best druggability 0.87

Structure

x-ray diffraction · 2 distinct chains · 46% 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	999	41% helix, 20% strand	P42336
B	Phosphatidylinositol 3-kinase regulatory subunit alpha	protein	227	67% helix, 10% strand	P27986

Ligands and binding sites

1LT · (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide · ligand · chains A
SCN · Thiocyanate ion · ion · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

16 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	803	0.87	0.90	117	empty
2	1167	0.83	0.84	80	empty
3	223	0.75	0.90	30	empty
4	433	0.70	0.81	71	empty
5	94	0.68	0.92	19	empty

Interfaces

1 interface between chains.

A–B · 3473 Å² buried · 41 hydrogen bonds · protein-protein

Compared structures

4JPS · Co-crystal Structures of the Lipid Kinase PI3K alpha with Pan and Isoform Selective… · 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 4JPS · PDBe 4JPS · UniProt P42336 · UniProt P27986

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