MolNFT v1 · #129847 · protein
Low salt structure of human protein kinase CK2ALPHA in complex with 3- aminopropyl-4,5,6,7-tetrabromobenzimidazol
5OWL · Casein kinase II subunit alpha: “Low salt structure of human protein kinase CK2ALPHA in complex with 3…”. X-ray diffraction, 2 ligands (B0K, SO4), 4 pockets (best druggability 0.82). MolNFT v1 #129847 on GenesisL1: 3D structure…
- PDB
- 5OWL
- Type
- protein
- Length
- 663 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
- B0K, SO4
- Pockets
- 4 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Casein kinase II subunit alpha (EC 2.7.11.1) | protein | 331 | 41% helix, 14% strand | P68400 |
| B | Casein kinase II subunit alpha (EC 2.7.11.1) | protein | 332 | 40% helix, 16% strand | P68400 |
Ligands and binding sites
- B0K · 3-[4,5,6,7-tetrakis(bromanyl)benzimidazol-1-yl]propan-1-amine · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 5 copies · chains A, B
- GOL · Glycerol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1084 | 0.82 | 0.83 | 112 | SO4, B0K |
| 2 | 412 | 0.69 | 0.81 | 45 | B0K |
| 3 | 51 | 0.36 | 0.79 | 11 | empty |
| 4 | 50 | 0.29 | 0.76 | 12 | empty |
Interfaces
1 interface between chains.
- A–B · 524 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 5OWL · Low salt structure of human protein kinase CK2alpha in complex 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 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 5OWL · PDBe 5OWL · UniProt P68400
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