MolNFT v1 · #129789 · protein
The crystal structure of CK2ALPHA in complex with compound 22
5OUU · Casein kinase II subunit alpha: “The crystal structure of CK2ALPHA in complex with compound 22”. X-ray diffraction, 2 ligands (AWN, PO4), 8 pockets (best druggability 0.76). MolNFT v1 #129789 on GenesisL1: 3D structure, binding…
- PDB
- 5OUU
- Type
- protein
- Length
- 649 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
- AWN, PO4
- Pockets
- 8 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Casein kinase II subunit alpha (EC 2.7.11.1) | protein | 324 | 39% helix, 16% strand | P68400 |
| B | Casein kinase II subunit alpha (EC 2.7.11.1) | protein | 325 | 39% helix, 16% strand | P68400 |
Ligands and binding sites
- AWN · 2-(1~{H}-benzimidazol-2-yl)-~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]ethanamine · ligand · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · 3 copies · chains A, B
- ACT · Acetate ion · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 543 | 0.76 | 0.83 | 65 | ACT, AWN |
| 2 | 526 | 0.73 | 0.81 | 64 | ACT, AWN |
| 3 | 522 | 0.63 | 0.75 | 46 | empty |
| 4 | 211 | 0.46 | 0.74 | 29 | empty |
| 5 | 59 | 0.36 | 0.78 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 506 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 5OUU · The crystal structure of CK2alpha in complex with compound 22 · 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 5OUU · PDBe 5OUU · UniProt P68400
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