MolNFT v1 · #73364 · protein

Structure-based optimization of pyrazolo -pyrimidine and -pyridine inhibitors of PI3-kinase

3NZS · Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic…: “Structure-based optimization of pyrazolo -pyrimidine and -pyridine inhibitors of PI3-kinase”. X-ray diffraction, 1 ligand (NZS), 13 pockets (best druggability 0.82). MolNFT…

PDB: 3NZS
Type: protein
Length: 828 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: NZS
Pockets: 13 · best druggability 0.82

Structure

x-ray diffraction · 1 distinct chain · 45% helix, 17% 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	828	45% helix, 17% strand	P48736

Ligands and binding sites

NZS · 6-(1,1-dioxidothiomorpholin-4-yl)-N-(3-methoxyphenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine · ligand · 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, 5 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1200	0.82	0.83	69	empty
2	399	0.68	0.80	48	NZS
3	321	0.67	0.82	33	empty
4	133	0.56	0.83	25	empty
5	80	0.53	0.85	20	empty

Compared structures

3NZS · Structure-based Optimization of Pyrazolo -Pyrimidine and -Pyridine Inhibitors of… · 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 3NZS · PDBe 3NZS · UniProt P48736

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