MolNFT v1 · #127873 · protein
Crystal structure of human protein kinase CK2 catalytic subunit in complex with the ATP-competitive, tight-binding dibenzofuran inhibitor TF107 (5)
5N9K · Casein kinase II subunit alpha: “Crystal structure of human protein kinase CK2 catalytic subunit in complex with the ATP-competitive…”. X-ray diffraction, 1 ligand (8QK), 3 pockets (best druggability 0.67). MolNFT v1 #127873 on…
- PDB
- 5N9K
- Type
- protein
- Length
- 329 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
- 8QK
- Pockets
- 3 · best druggability 0.67
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Casein kinase II subunit alpha (EC 2.7.11.1) | protein | 329 | 40% helix, 15% strand | P68400 |
Ligands and binding sites
- 8QK · 1,3-bis(chloranyl)-6-[(~{E})-(4-methoxyphenyl) iminomethyl]dibenzofuran-2,7-diol · ligand · chains A
- ACT · Acetate ion · additive · 6 copies · chains A
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 426 | 0.67 | 0.79 | 46 | 8QK, ACT, GOL |
| 2 | 63 | 0.30 | 0.74 | 15 | ACT |
| 3 | 50 | 0.27 | 0.74 | 13 | empty |
Compared structures
- 5N9K · Crystal structure of human Protein kinase CK2 catalytic subunit in complex with the… · 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 5N9K · PDBe 5N9K · UniProt P68400
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