MolNFT v1 · #172502 · protein
Crystal structure of human protein kinase CK2ALPHA (CSNK2A1 gene product) in complex with the ATP-competitive inhibitor 5,6-dibromo- 1H-TRIAZOLO[4,5-B]PYRIDINE
7A4B · Casein kinase II subunit alpha: “Crystal structure of human protein kinase CK2ALPHA (CSNK2A1 gene product) in complex with the ATP-competitive…”. X-ray diffraction, 2 ligands (QXW, SO4), 5 pockets (best druggability 0.78). MolNFT v1…
- PDB
- 7A4B
- Type
- protein
- Length
- 665 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
- QXW, SO4
- Pockets
- 5 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Casein kinase II subunit alpha (EC 2.7.11.1) | protein | 333 | 41% helix, 15% strand | P68400 |
| B | Casein kinase II subunit alpha (EC 2.7.11.1) | protein | 332 | 42% helix, 16% strand | P68400 |
Ligands and binding sites
- QXW · 5,6-dibromo-1H-triazolo[4,5-b]pyridine · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 9 copies · chains A, B
- GOL · Glycerol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1147 | 0.78 | 0.80 | 89 | QXW, SO4 |
| 2 | 362 | 0.70 | 0.82 | 47 | QXW, SO4 |
| 3 | 190 | 0.53 | 0.78 | 34 | empty |
| 4 | 95 | 0.36 | 0.74 | 18 | SO4 |
| 5 | 50 | 0.30 | 0.77 | 10 | empty |
Interfaces
1 interface between chains.
- A–B · 452 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 7A4B · Crystal structure of human protein kinase CK2alpha (CSNK2A1 gene product) 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 7A4B · PDBe 7A4B · UniProt P68400
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