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MolNFT v1 · #117086 · protein

P110ALPHA with gdc-0326

5DXT · Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic…: “P110ALPHA with gdc-0326”. X-ray diffraction, 1 ligand (5H5), 11 pockets (best druggability 0.85). MolNFT v1 #117086 on GenesisL1: 3D structure, binding sites and pockets in…

PDB
5DXT
Type
protein
Length
879 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
5H5
Pockets
11 · best druggability 0.85

Structure

x-ray diffraction · 1 distinct chain · 45% helix, 18% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
APhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (EC 2.7.1.153, 2.7.11.1)protein87945% helix, 18% strandP42336

Ligands and binding sites

  • 5H5 · (2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide · ligand · chains A
  • EDO · 1,2-ethanediol · additive · 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.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
111100.850.8698empty
25470.700.7971empty
34040.650.7940empty
42790.620.80355H5, EDO
51810.500.7729empty

Compared structures

  • 5DXT · p110alpha with GDC-0326 · 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 1.00

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