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MolNFT v1 · #191184 · protein

PI3KC2A core in complex with PITCOIN1

8A9I · Phosphatidylinositol 4-phosphate 3-kinase C2 domain…: “PI3KC2A core in complex with PITCOIN1”. X-ray diffraction, 2 ligands (TSW, SO4), 9 pockets (best druggability 0.86). MolNFT v1 #191184 on GenesisL1: 3D structure, binding sites…

PDB
8A9I
Type
protein
Length
822 residues
Chains
1
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Phosphatidylinositol 4-phosphate 3-kinase C2 domain- containing subunit alpha
EC
2.7.1.137, 2.7.1.153, 2.7.1.154
UniProt
Q61194
Ligands
TSW, SO4
Pockets
9 · best druggability 0.86

Structure

x-ray diffraction · 1 distinct chain · 42% helix, 20% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
APhosphatidylinositol 4-phosphate 3-kinase C2 domain- containing subunit alpha (EC 2.7.1.137, 2.7.1.153, 2.7.1.154)protein82242% helix, 20% strandQ61194

Ligands and binding sites

  • TSW · 2-[4-oxidanylidene-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-~{N}-(1,3-thiazol-2-yl)ethanamide · ligand · chains A
  • SO4 · Sulfate ion · ion · chains A
  • EDO · 1,2-ethanediol · additive · 2 copies · 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, 4 with a druggability of 0.5 or more.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
19410.860.8796empty
29560.770.8080empty
33050.630.7930TSW
4900.510.8319empty
5620.480.8414EDO

Compared structures

  • 8A9I · PI3KC2a core in complex with PITCOIN1 · the same entry in another collection · chain A against A, TM-score 1.00
  • Q61194 · AlphaFold monomer V2.0 prediction for phosphatidylinositol 4-phosphate 3-kinase C2… · a predicted model of the same protein · chain A against A, TM-score 0.97

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