MolNFT v1 · #102858 · protein
Crystal structure of VPS34 in complex with SAR405.
4OYS · Phosphatidylinositol 3-kinase catalytic subunit type 3: “Crystal structure of VPS34 in complex with SAR405.”. X-ray diffraction, 2 ligands (1TT, SO4), 7 pockets (best druggability 0.64). MolNFT v1 #102858 on GenesisL1: 3D structure…
- PDB
- 4OYS
- Type
- protein
- Length
- 553 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphatidylinositol 3-kinase catalytic subunit type 3
- EC
- 2.7.1.137
- UniProt
- Q8NEB9
- Ligands
- 1TT, SO4
- Pockets
- 7 · best druggability 0.64
Structure
x-ray diffraction · 1 distinct chain · 57% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phosphatidylinositol 3-kinase catalytic subunit type 3 (EC 2.7.1.137) | protein | 553 | 57% helix, 9% strand | Q8NEB9 |
Ligands and binding sites
- 1TT · (8S)-9-[(5-chloranylpyridin-3-yl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9a-tetrahydro-3H-pyrimido[1,2-a]pyrimidin-4-one · ligand · chains A
- SO4 · Sulfate ion · ion · 4 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 203 | 0.64 | 0.84 | 27 | SO4 |
| 2 | 272 | 0.58 | 0.78 | 28 | 1TT |
| 3 | 173 | 0.50 | 0.77 | 22 | empty |
| 4 | 95 | 0.43 | 0.79 | 18 | empty |
| 5 | 117 | 0.41 | 0.76 | 24 | empty |
Compared structures
- 4OYS · Crystal structure of VPS34 in complex with SAR405. · the same entry in another collection · chain A against A, TM-score 1.00
- Q8NEB9 · AlphaFold monomer V2.0 prediction for phosphatidylinositol 3-kinase catalytic subunit… · a predicted model of the same protein · chain A against A, TM-score 0.95
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 Q8NEB9
- Elsewhere: RCSB PDB 4OYS · PDBe 4OYS · UniProt Q8NEB9
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