MolNFT v2 · #218300 · protein
Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with 4-(6-((5-isopropoxy-2-methoxyphenyl)amino)pyrazin-2-yl)benzoic acid
8QWY: “Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with…”. X-ray diffraction at 2.6, 2 ligands (X59, SO4), 7 pockets (best druggability 0.73). MolNFT v2 #218300 on GenesisL1: 3D structure, binding sites and…
- PDB
- 8QWY
- Type
- protein
- Length
- 662 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.6
- Source
- Homo sapiens
- Molecule
- Casein kinase II subunit alpha
- EC
- 2.7.11.1
- UniProt
- P68400
- Ligands
- X59, SO4
- Pockets
- 7 · best druggability 0.73
Structure
x-ray diffraction · resolution 2.6 · 1 distinct chain · 42% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Casein kinase II subunit alpha (EC 2.7.11.1) | protein | 331 | 42% helix, 15% strand | P68400 |
Ligands and binding sites
- X59 · 4-[6-[(2-methoxy-5-propan-2-yloxy-phenyl)amino]pyrazin-2-yl]benzoic acid · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 12 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 326 | 0.73 | 0.85 | 41 | empty |
| 2 | 392 | 0.66 | 0.79 | 43 | X59 |
| 3 | 177 | 0.65 | 0.85 | 34 | empty |
| 4 | 326 | 0.61 | 0.78 | 33 | X59 |
| 5 | 123 | 0.57 | 0.83 | 28 | empty |
Interfaces
1 interface between chains.
- A–B · 716 Ų buried · 21 hydrogen bonds · protein-protein
Compared structures
- 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 8QWY · PDBe 8QWY · UniProt P68400
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