MolNFT v1 · #115723 · protein
Crystal structure of CK2ALPHA with compound 3 bound
5CS6 · Casein kinase II subunit alpha: “Crystal structure of CK2ALPHA with compound 3 bound”. X-ray diffraction, 2 ligands (K82, PO4), 8 pockets (best druggability 0.69). MolNFT v1 #115723 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5CS6
- Type
- protein
- Length
- 643 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
- K82, PO4
- Pockets
- 8 · best druggability 0.69
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Casein kinase II subunit alpha (EC 2.7.11.1) | protein | 327 | 39% helix, 16% strand | P68400 |
| B | Casein kinase II subunit alpha (EC 2.7.11.1) | protein | 316 | 40% helix, 16% strand | P68400 |
Ligands and binding sites
- K82 · 1-(3-chloro-4-propoxyphenyl)methanamine · ligand · 4 copies · chains A
- PO4 · Phosphate ion · ion · chains A
- ACT · Acetate ion · additive · 4 copies · chains A, B
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 | 448 | 0.69 | 0.80 | 49 | empty |
| 2 | 371 | 0.64 | 0.79 | 50 | ACT |
| 3 | 329 | 0.63 | 0.79 | 28 | K82 |
| 4 | 468 | 0.61 | 0.76 | 49 | empty |
| 5 | 171 | 0.48 | 0.76 | 27 | empty |
Interfaces
1 interface between chains.
- A–B · 531 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
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 5CS6 · PDBe 5CS6 · UniProt P68400
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