MolNFT v1 · #73730 · protein

4-methylpteridineones as orally active and selective PI3K/MTOR dual inhibitors

3OAW · Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic…: “4-methylpteridineones as orally active and selective PI3K/MTOR dual inhibitors”. X-ray diffraction, 1 ligand (OAW), 11 pockets (best druggability 0.83). MolNFT v1 #73730 on…

PDB: 3OAW
Type: protein
Length: 841 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: OAW
Pockets: 11 · best druggability 0.83

Structure

x-ray diffraction · 1 distinct chain · 44% helix, 18% 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	841	44% helix, 18% strand	P48736

Ligands and binding sites

OAW · 2-amino-4-methyl-8-(1-methylethyl)-6-(1H-pyrazol-4-yl)pteridin-7(8H)-one · 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, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1086	0.83	0.84	82	empty
2	467	0.71	0.81	44	OAW
3	602	0.69	0.78	65	empty
4	169	0.57	0.81	25	empty
5	94	0.48	0.81	18	empty

Compared structures

3OAW · 4-Methylpteridineones as Orally Active and Selective PI3K/mTOR Dual Inhibitors · 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 3OAW · PDBe 3OAW · UniProt P48736

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