Research workbench
Crystal structure of AKT-1 complexed with substrate peptide and inhibitor
Analyse Crystal structure of AKT-1 complexed with substrate peptide and inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3CQU
- Type
- protein
- Length
- 329 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Rac-alpha SERINE/THREONINE-protein kinase; Glycogen synthase kinase-3 beta
- EC
- 2.7.11.1, 2.7.11.26
- UniProt
- P31749, P49841
- Ligands
- CQU
- Pockets
- 3 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 36% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Rac-alpha SERINE/THREONINE-protein kinase (EC 2.7.11.1) | protein | 319 | 37% helix, 18% strand | P31749 |
| C | Glycogen synthase kinase-3 beta (EC 2.7.11.26) | protein | 10 | 0% helix, 20% strand | P49841 |
Ligands and binding sites
- CQU · N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 196 | 0.77 | 0.92 | 29 | CQU |
| 2 | 154 | 0.60 | 0.84 | 28 | empty |
| 3 | 61 | 0.29 | 0.74 | 15 | empty |
Interfaces
1 interface between chains.
- A–C · 710 Ų buried · 17 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 modified (phosphorylation).
Compared structures
- 3CQU · Crystal Structure of Akt-1 complexed with substrate peptide and inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
- P31749 · AlphaFold monomer V2.0 prediction for rac-alpha SERINE/THREONINE- protein kinase (P31749) · a predicted model of the same protein · chain A against A, TM-score 0.97
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 P31749
- Every structure of UniProt P49841
- Elsewhere: RCSB PDB 3CQU · PDBe 3CQU · UniProt P31749 · UniProt P49841
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