MolNFT v1 · #129773 · protein
The crystal structure of CK2ALPHA in complex with compound 20
5OUE · Casein kinase II subunit alpha: “The crystal structure of CK2ALPHA in complex with compound 20”. X-ray diffraction, 2 ligands (AVZ, AW5), 9 pockets (best druggability 0.76). MolNFT v1 #129773 on GenesisL1: 3D structure, binding…
- PDB
- 5OUE
- Type
- protein
- Length
- 654 residues
- Chains
- 2
- 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
- AVZ, AW5
- Pockets
- 9 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Casein kinase II subunit alpha (EC 2.7.11.1) | protein | 328 | 40% helix, 16% strand | P68400 |
| B | Casein kinase II subunit alpha (EC 2.7.11.1) | protein | 326 | 40% helix, 16% strand | P68400 |
Ligands and binding sites
- AVZ · (3-chloranyl-4-phenyl-phenyl)methyl-[2-(1~{H}-imidazol-4-yl)ethyl]azanium · ligand · 2 copies · chains A, B
- AW5 · 3-methyl-5-oxidanyl-benzoic acid · ligand · chains A
- ACT · Acetate ion · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 594 | 0.76 | 0.82 | 72 | ACT, AW5, AVZ |
| 2 | 481 | 0.75 | 0.83 | 59 | AVZ |
| 3 | 412 | 0.60 | 0.76 | 38 | empty |
| 4 | 268 | 0.52 | 0.75 | 27 | empty |
| 5 | 73 | 0.37 | 0.78 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 492 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 5OUE · The crystal structure of CK2alpha in complex with compound 20 · 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 B 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 5OUE · PDBe 5OUE · UniProt P68400
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