MolNFT v1 · #115499 · protein
Crystal structure of CK2ALPHA with 3,4-dichlorophenethylamine bound
5CLP · Casein kinase II subunit alpha: “Crystal structure of CK2ALPHA with 3,4-dichlorophenethylamine bound”. X-ray diffraction, 1 ligand (42J), 12 pockets (best druggability 0.73). MolNFT v1 #115499 on GenesisL1: 3D structure, binding…
- PDB
- 5CLP
- Type
- protein
- Length
- 649 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
- 42J
- Pockets
- 12 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Casein kinase II subunit alpha (EC 2.7.11.1) | protein | 322 | 40% helix, 16% strand | P68400 |
| B | Casein kinase II subunit alpha (EC 2.7.11.1) | protein | 327 | 41% helix, 15% strand | P68400 |
Ligands and binding sites
- 42J · 2-(3,4-dichlorophenyl)ethanamine · ligand · 11 copies · chains A, B
- ACT · Acetate ion · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 702 | 0.73 | 0.79 | 62 | 42J |
| 2 | 112 | 0.68 | 0.90 | 19 | 42J |
| 3 | 396 | 0.66 | 0.79 | 39 | 42J |
| 4 | 492 | 0.62 | 0.76 | 46 | empty |
| 5 | 205 | 0.45 | 0.74 | 25 | ACT |
Interfaces
1 interface between chains.
- A–B · 531 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 5CLP · Crystal Structure of CK2alpha with 3,4-dichlorophenethylamine bound · 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 5CLP · PDBe 5CLP · UniProt P68400
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