Research workbench
Spirochromane AKT inhibitors
Analyse Spirochromane AKT inhibitors in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3QKK
- Type
- protein
- Length
- 337 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Rac-alpha SERINE/THREONINE-protein kinase; Gsk-3 beta peptide
- EC
- 2.7.11.1
- UniProt
- P31749
- Ligands
- SMH
- Pockets
- 4 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Rac-alpha SERINE/THREONINE-protein kinase (EC 2.7.11.1) | protein | 327 | 35% helix, 17% strand | P31749 |
| C | Gsk-3 beta peptide | protein | 10 | 0% helix, 20% strand | — |
Ligands and binding sites
- SMH · N-(2-ethoxyethyl)-N-{(2S)-2-hydroxy-3-[(2R)-6-hydroxy-4-oxo-3,4-dihydro-1'H-spiro[chromene-2,3'-piperidin]-1'-yl]propyl}-2,6-dimethylbenzenesulfonamide · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 589 | 0.82 | 0.87 | 51 | SMH |
| 2 | 54 | 0.46 | 0.84 | 11 | empty |
| 3 | 58 | 0.28 | 0.74 | 13 | empty |
| 4 | 50 | 0.26 | 0.74 | 16 | empty |
Interfaces
1 interface between chains.
- A–C · 674 Ų buried · 19 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 modified (phosphorylation).
Compared structures
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
- Elsewhere: RCSB PDB 3QKK · PDBe 3QKK · UniProt P31749
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