MolNFT v1 · #150500 · protein

Crystal structure of PI3K alpha in complex with 3-(2-amino- benzooxazol-5-yl)-1-isopropyl-4-methyl-1H-PYRAZOLO[3,4-D]PYRIMIDIN-6- ylamine

6GVG · Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic…: “Crystal structure of PI3K alpha in complex with 3-(2-amino…”. X-ray diffraction, 1 ligand (FCZ), 9 pockets (best druggability 0.84). MolNFT v1 #150500 on GenesisL1: 3D…

PDB: 6GVG
Type: protein
Length: 910 residues
Chains: 1
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
Ligands: FCZ
Pockets: 9 · best druggability 0.84

Structure

x-ray diffraction · 1 distinct chain · 44% helix, 17% 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	910	44% helix, 17% strand	P42336

Ligands and binding sites

FCZ · 5-(6-azanyl-4-methyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine · ligand · chains A

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

Pockets

9 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	1026	0.84	0.85	82	empty
2	1159	0.77	0.79	112	empty
3	227	0.62	0.81	31	FCZ
4	150	0.54	0.81	23	empty
5	205	0.52	0.77	30	empty

Compared structures

6GVG · Crystal structure of PI3K alpha in complex with… · 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
Elsewhere: RCSB PDB 6GVG · PDBe 6GVG · UniProt P42336

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