MolNFT v1 · #147578 · protein
The crystal structure of CK2ALPHA in complex with CAM4712 and compound 37
6EHK · Casein kinase II subunit alpha: “The crystal structure of CK2ALPHA in complex with CAM4712 and compound 37”. X-ray diffraction, 2 ligands (AUW, 54G), 4 pockets (best druggability 0.75). MolNFT v1 #147578 on GenesisL1: 3D structure…
- PDB
- 6EHK
- 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
- AUW, 54G
- Pockets
- 4 · best druggability 0.75
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
- AUW · 2-(1~{H}-benzimidazol-2-yl)-~{N}-[[3,5-bis(chloranyl)-4-(2-ethylphenyl)phenyl]methyl]ethanamine · ligand · chains A
- 54G · 2-hydroxy-5-methylbenzoic acid · ligand · chains A
- ACT · Acetate ion · additive · 2 copies · chains A
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 | 662 | 0.75 | 0.81 | 69 | ACT, AUW, 54G |
| 2 | 53 | 0.55 | 0.89 | 19 | empty |
| 3 | 64 | 0.36 | 0.78 | 13 | empty |
| 4 | 56 | 0.30 | 0.75 | 13 | empty |
Compared structures
- 6EHK · The crystal structure of CK2alpha in complex with CAM4712 and compound 37 · 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 0.98
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 6EHK · PDBe 6EHK · UniProt P68400
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