MolNFT v1 · #129748 · protein
The crystal structure of CK2ALPHA in complex with compound 29
5OTL · Casein kinase II subunit alpha: “The crystal structure of CK2ALPHA in complex with compound 29”. X-ray diffraction, 2 ligands (AQT, PO4), 9 pockets (best druggability 0.78). MolNFT v1 #129748 on GenesisL1: 3D structure, binding…
- PDB
- 5OTL
- Type
- protein
- Length
- 646 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
- AQT, PO4
- Pockets
- 9 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Casein kinase II subunit alpha (EC 2.7.11.1) | protein | 320 | 37% helix, 16% strand | P68400 |
| B | Casein kinase II subunit alpha (EC 2.7.11.1) | protein | 326 | 38% helix, 16% strand | P68400 |
Ligands and binding sites
- AQT · ~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(5-methoxy-1~{H}-benzimidazol-2-yl)ethanamine · ligand · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · 3 copies · chains A, B
- ACT · Acetate ion · additive · 4 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · chains B
- DMS · Dimethyl sulfoxide · additive · chains 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 691 | 0.78 | 0.82 | 76 | ACT, AQT, PEG |
| 2 | 705 | 0.76 | 0.81 | 69 | ACT, AQT |
| 3 | 465 | 0.61 | 0.76 | 40 | empty |
| 4 | 222 | 0.48 | 0.74 | 26 | empty |
| 5 | 77 | 0.40 | 0.78 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 529 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 5OTL · The crystal structure of CK2alpha in complex with compound 29 · 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 5OTL · PDBe 5OTL · UniProt P68400
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