MolNFT v1 · #107467 · protein
High-salt structure of protein kinase CK2 catalytic subunit with 4'- carboxy-6,8-bromo-flavonol (FLC26) showing an extreme distortion of the ATP-binding loop combined with a pi-halogen bond
4UB7 · Casein kinase II subunit alpha: “High-salt structure of protein kinase CK2 catalytic subunit with 4'- carboxy-6,8-bromo-flavonol (FLC26)…”. X-ray diffraction, 2 ligands (3G5, CL), 2 pockets (best druggability 0.68). MolNFT v1…
- PDB
- 4UB7
- Type
- protein
- Length
- 334 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
- 3G5, CL
- Pockets
- 2 · best druggability 0.68
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Casein kinase II subunit alpha (EC 2.7.11.1) | protein | 334 | 41% helix, 13% strand | P68400 |
Ligands and binding sites
- 3G5 · 4-(6,8-dibromo-3-hydroxy-4-oxo-4H-chromen-2-yl)benzoic acid · ligand · chains A
- CL · Chloride ion · ion · 3 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 368 | 0.68 | 0.81 | 40 | 3G5 |
| 2 | 92 | 0.53 | 0.83 | 20 | empty |
Compared structures
- 4UB7 · High-salt structure of protein kinase CK2 catalytic subunit with… · 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 0.97
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 4UB7 · PDBe 4UB7 · UniProt P68400
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