Research workbench
The crystal structure of CK2ALPHA in complex with compound 11
Analyse The crystal structure of CK2ALPHA in complex with compound 11 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5OS8
- Type
- protein
- Length
- 327 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Casein kinase II subunit alpha
- EC
- 2.7.11.1
- UniProt
- P68400
- Ligands
- J27, ATP
- Pockets
- 4 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Casein kinase II subunit alpha (EC 2.7.11.1) | protein | 327 | 43% helix, 15% strand | P68400 |
Ligands and binding sites
- J27 · [3-chloranyl-4-(4-fluoranyl-2-methyl-phenyl) phenyl]methylazanium · ligand · 3 copies · chains A
- ATP · Adenosine-5'-triphosphate · ligand · chains A
- ACT · Acetate ion · additive · 2 copies · chains A
- DMS · Dimethyl sulfoxide · additive · 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 | 473 | 0.75 | 0.83 | 57 | J27, ATP |
| 2 | 52 | 0.55 | 0.90 | 20 | empty |
| 3 | 61 | 0.35 | 0.78 | 12 | empty |
| 4 | 58 | 0.29 | 0.74 | 13 | empty |
Compared structures
- 5OS8 · The crystal structure of CK2alpha in complex with compound 11 · the same entry in another collection · chain A against A, TM-score 1.00
- P68400 · AlphaFold monomer V2.0 prediction for casein kinase II subunit alpha (P68400) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P68400
- Elsewhere: RCSB PDB 5OS8 · PDBe 5OS8 · UniProt P68400
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