MolNFT v1 · #115681 · protein
Monoclinic complex structure of protein kinase CK2 catalytic subunit with a benzotriazole-based inhibitor generated by click-chemistry
5CQU · Casein kinase II subunit alpha: “Monoclinic complex structure of protein kinase CK2 catalytic subunit with a benzotriazole-based inhibitor…”. X-ray diffraction, 2 ligands (JRJ, SO4), 3 pockets (best druggability 0.66). MolNFT v1…
- PDB
- 5CQU
- Type
- protein
- Length
- 328 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
- JRJ, SO4
- Pockets
- 3 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Casein kinase II subunit alpha (EC 2.7.11.1) | protein | 328 | 37% helix, 16% strand | P68400 |
Ligands and binding sites
- JRJ · 4-[4-[2-[4,5,6,7-tetrakis(bromanyl)benzotriazol-2-yl]ethyl]-1,2,3-triazol-1-yl]butan-1-amine · ligand · chains A
- SO4 · Sulfate ion · ion · 2 copies · chains A
- GOL · Glycerol · additive · 3 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 367 | 0.66 | 0.80 | 41 | JRJ |
| 2 | 54 | 0.32 | 0.76 | 13 | empty |
| 3 | 67 | 0.28 | 0.73 | 16 | SO4 |
Compared structures
- 5CQU · Monoclinic Complex Structure of Protein Kinase CK2 Catalytic Subunit with a… · 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 5CQU · PDBe 5CQU · UniProt P68400
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