Research workbench
Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan AKT inhibitors
Analyse Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan AKT… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3OW3
- Type
- protein
- Length
- 355 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Camp-dependent protein kinase catalytic subunit alpha; Camp-dependent protein kinase…
- EC
- 2.7.11.11
- UniProt
- P05132, P63248
- Ligands
- SMY
- Pockets
- 5 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Camp-dependent protein kinase catalytic subunit alpha (EC 2.7.11.11) | protein | 336 | 37% helix, 16% strand | P05132 |
| B | Camp-dependent protein kinase inhibitor alpha | protein | 19 | 32% helix, 5% strand | P63248 |
Ligands and binding sites
- SMY · (2R)-3-(1H-indol-3-yl)-1-{4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl}-1-oxopropan-2-amine · ligand · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 335 | 0.81 | 0.91 | 43 | SMY |
| 2 | 53 | 0.40 | 0.81 | 11 | empty |
| 3 | 50 | 0.30 | 0.77 | 11 | empty |
| 4 | 50 | 0.29 | 0.75 | 13 | empty |
| 5 | 57 | 0.28 | 0.74 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 970 Ų buried · 23 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
- 3OW3 · Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan Akt inhibitors · the same entry in another collection · chain A against A, TM-score 1.00
- P63248 · AlphaFold monomer V2.0 prediction for camp-dependent protein kinase inhibitor alpha… · a predicted model of the same protein · chain B against A, TM-score 0.44
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 P05132
- Every structure of UniProt P63248
- Elsewhere: RCSB PDB 3OW3 · PDBe 3OW3 · UniProt P05132 · UniProt P63248
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