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Selective PI3K beta inhibitor bound to PI3K delta

Analyse Selective PI3K beta inhibitor bound to PI3K delta in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 6DGT
Type: protein
Length: 777 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
EC: 2.7.1.153
UniProt: O35904
Ligands: GFJ
Pockets: 11 · best druggability 0.82

Structure

x-ray diffraction · 1 distinct chain · 47% helix, 19% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (EC 2.7.1.153)	protein	777	47% helix, 19% strand	O35904

Ligands and binding sites

GFJ · 4-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-4-(4H-1,2,4-triazol-3-yl)-1H-benzimidazol-6-yl]-3-fluoropyridin-2-amine · ligand · chains A

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

Pockets

11 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1071	0.82	0.83	76	empty
2	676	0.74	0.80	91	empty
3	285	0.69	0.84	38	empty
4	345	0.61	0.78	41	GFJ
5	87	0.55	0.85	20	empty

Compared structures

6DGT · Selective PI3K beta inhibitor bound to PI3K delta · the same entry in another collection · chain A against A, TM-score 1.00
O35904 · 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 O35904
Elsewhere: RCSB PDB 6DGT · PDBe 6DGT · UniProt O35904

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