MolNFT v1 · #129780 · protein
The crystal structure of CK2ALPHA in complex with compound 9
5OUL · Casein kinase II subunit alpha: “The crystal structure of CK2ALPHA in complex with compound 9”. X-ray diffraction, 1 ligand (AWE), 1 pocket (best druggability 0.73). MolNFT v1 #129780 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5OUL
- Type
- protein
- Length
- 327 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
- AWE
- Pockets
- 1 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Casein kinase II subunit alpha (EC 2.7.11.1) | protein | 327 | 43% helix, 15% strand | P68400 |
Ligands and binding sites
- AWE · [3-chloranyl-4-(3-fluorophenyl)phenyl]methanamine · ligand · 6 copies · chains A
- ACT · Acetate ion · additive · 2 copies · chains A
- TFA · trifluoroacetic acid · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 515 | 0.73 | 0.81 | 61 | ACT, AWE, TFA |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 5OUL · The crystal structure of CK2alpha in complex with compound 9 · 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 5OUL · PDBe 5OUL · UniProt P68400
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