MolNFT v1 · #151983 · protein
Optimization of potent and selective atm inhibitors suitable for a proof-of-concept study in HUNTINGTON'S disease models
6I3U · Phosphatidylinositol 3-kinase catalytic subunit type 3: “Optimization of potent and selective atm inhibitors suitable for a proof-of-concept study in HUNTINGTON'S…”. X-ray diffraction, 1 ligand (H2E), 4 pockets (best druggability…
- PDB
- 6I3U
- Type
- protein
- Length
- 557 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
- H2E
- Pockets
- 4 · best druggability 0.60
Structure
x-ray diffraction · 1 distinct chain · 58% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phosphatidylinositol 3-kinase catalytic subunit type 3 (EC 2.7.1.137) | protein | 557 | 58% helix, 8% strand | Q8NEB9 |
Ligands and binding sites
- H2E · 2-morpholin-4-yl-6-[7-[(2~{R})-1-morpholin-4-ylpropan-2-yl]oxy-9~{H}-thioxanthen-4-yl]pyran-4-one · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 255 | 0.60 | 0.79 | 31 | H2E |
| 2 | 164 | 0.58 | 0.82 | 20 | empty |
| 3 | 109 | 0.38 | 0.75 | 21 | empty |
| 4 | 69 | 0.29 | 0.74 | 18 | empty |
Compared structures
- 6I3U · Optimization of potent and selective ATM inhibitors suitable for a proof-of-concept study… · 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 0.96
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 6I3U · PDBe 6I3U · UniProt Q8NEB9
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