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MolNFT v1 · #186157 · protein

PI3KDELTA in complex with an inhibitor

7R2B · Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic…: “PI3KDELTA in complex with an inhibitor”. X-ray diffraction, 1 ligand (H5I), 9 pockets (best druggability 0.80). MolNFT v1 #186157 on GenesisL1: 3D structure, binding sites…

PDB
7R2B
Type
protein
Length
794 residues
Chains
1
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
EC
2.7.1.137, 2.7.1.153
UniProt
O35904
Ligands
H5I
Pockets
9 · best druggability 0.80

Structure

x-ray diffraction · 1 distinct chain · 48% helix, 16% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
APhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (EC 2.7.1.137, 2.7.1.153)protein79448% helix, 16% strandO35904

Ligands and binding sites

  • H5I · (4~{S})-3-[6-[2-azanyl-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-yl-pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one · 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.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
110270.800.8286empty
25060.740.8282empty
36930.700.7784empty
41920.680.8635empty
52390.600.8032H5I

Compared structures

  • 7R2B · PI3Kdelta in complex with an inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
  • O35904 · 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

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