MolNFT v1 · #76090 · protein
Crystal structure of human CK2 alpha in complex with quinalizarin at pH 6.5
3Q9Z · Casein kinase II subunit alpha: “Crystal structure of human CK2 alpha in complex with quinalizarin at pH 6.5”. X-ray diffraction, 3 ligands (TXQ, NA, SO4), 8 pockets (best druggability 0.76). MolNFT v1 #76090 on GenesisL1: 3D…
- PDB
- 3Q9Z
- Type
- protein
- Length
- 664 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
- TXQ, NA, SO4
- Pockets
- 8 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Casein kinase II subunit alpha (EC 2.7.11.1) | protein | 332 | 43% helix, 16% strand | P68400 |
Ligands and binding sites
- TXQ · 1,2,5,8-tetrahydroxyanthracene-9,10-dione · ligand · 2 copies · chains A, B
- NA · Sodium ion · metal · chains B
- SO4 · Sulfate ion · ion · 6 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1128 | 0.76 | 0.78 | 92 | SO4, TXQ |
| 2 | 194 | 0.65 | 0.84 | 27 | TXQ |
| 3 | 50 | 0.63 | 0.94 | 19 | empty |
| 4 | 346 | 0.58 | 0.76 | 41 | empty |
| 5 | 58 | 0.40 | 0.80 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 410 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 3Q9Z · Crystal structure of human CK2 alpha in complex with Quinalizarin at pH 6.5 · the same entry in another collection · chain B against B, 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 3Q9Z · PDBe 3Q9Z · UniProt P68400
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