MolNFT v1 · #76108 · protein

Crystal structure of PI3K-gamma in complex with triazine-benzimidazole 1

3QAQ · Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic…: “Crystal structure of PI3K-gamma in complex with triazine-benzimidazole 1”. X-ray diffraction, 2 ligands (QAQ, SO4), 13 pockets (best druggability 0.83). MolNFT v1 #76108 on…

PDB: 3QAQ
Type: protein
Length: 837 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
EC: 2.7.1.153
UniProt: P48736
Ligands: QAQ, SO4
Pockets: 13 · best druggability 0.83

Structure

x-ray diffraction · 1 distinct chain · 43% helix, 19% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (EC 2.7.1.153)	protein	837	43% helix, 19% strand	P48736

Ligands and binding sites

QAQ · [(4-{2-[(3-hydroxyphenyl)amino]-1H-benzimidazol-1-yl}-1,3,5-triazin-2-yl)amino]acetonitrile · ligand · chains A
SO4 · Sulfate ion · ion · 3 copies · chains A

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

Pockets

13 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1030	0.83	0.84	70	SO4
2	314	0.69	0.83	32	empty
3	72	0.65	0.93	31	empty
4	304	0.65	0.80	34	QAQ
5	181	0.58	0.81	29	empty

Compared structures

3QAQ · Crystal structure of PI3K-gamma in complex with triazine-benzimidazole 1 · the same entry in another collection · chain A against A, TM-score 1.00

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 P48736
Elsewhere: RCSB PDB 3QAQ · PDBe 3QAQ · UniProt P48736

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