MolNFT v1 · #164188 · protein
Structure of protein kinase CK2 catalytic subunit in complex with the CK2BETA-competitive bisubstrate inhibitor ARC1502
6SPX · Casein kinase II subunit alpha: “Structure of protein kinase CK2 catalytic subunit in complex with the CK2BETA-competitive bisubstrate…”. X-ray diffraction, 1 ligand (9AB), 2 pockets (best druggability 0.70). MolNFT v1 #164188 on…
- PDB
- 6SPX
- Type
- protein
- Length
- 336 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Casein kinase II subunit alpha; ARC1502
- EC
- 2.7.11.1
- UniProt
- P68400
- Ligands
- 9AB
- Pockets
- 2 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Casein kinase II subunit alpha (EC 2.7.11.1) | protein | 329 | 39% helix, 15% strand | P68400 |
| B | ARC1502 | protein | 7 | 0% helix, 0% strand | — |
Ligands and binding sites
- 9AB · 8-[4,5,6,7-tetrakis(bromanyl)benzimidazol-1-yl]octanoic acid · ligand · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 394 | 0.70 | 0.82 | 45 | 9AB |
| 2 | 59 | 0.32 | 0.76 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 690 Ų buried · 27 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 covalent, 1 d-amino (covalent ligand, D-amino acid).
Compared structures
- 6SPX · Structure of protein kinase CK2 catalytic subunit in complex with the CK2beta-competitive… · 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 6SPX · PDBe 6SPX · UniProt P68400
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