MolNFT v1 · #127164 · protein
Crystal structure of CK2ALPHA with N-(3-(((2-chloro-[1,1'-biphenyl]-4- YL)METHYL)AMINO)PROPYL)METHANESULFONAMIDE bound
5MOE · Casein kinase II subunit alpha: “Crystal structure of CK2ALPHA with N-(3-(((2-chloro-[1,1'-biphenyl]-4…”. X-ray diffraction, 5 ligands (OQC, ADP, IHP), 13 pockets (best druggability 0.76). MolNFT v1 #127164 on GenesisL1: 3D…
- PDB
- 5MOE
- Type
- protein
- Length
- 648 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
- OQC, ADP, IHP, MG, PO4
- Pockets
- 13 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Casein kinase II subunit alpha (EC 2.7.11.1) | protein | 325 | 40% helix, 17% strand | P68400 |
| B | Casein kinase II subunit alpha (EC 2.7.11.1) | protein | 323 | 38% helix, 17% strand | P68400 |
Ligands and binding sites
- OQC · [3-chloranyl-4-(furan-3-yl)phenyl]methanamine · ligand · 5 copies · chains A, B
- ADP · Adenosine-5'-diphosphate · ligand · 2 copies · chains A, B
- IHP · Inositol hexakisphosphate · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 4 copies · chains A, B
- PO4 · Phosphate ion · ion · chains A
- ACT · Acetate ion · additive · 7 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 457 | 0.76 | 0.84 | 51 | ADP, MG, ACT, OQC |
| 2 | 441 | 0.71 | 0.81 | 47 | ADP, MG, ACT |
| 3 | 189 | 0.70 | 0.87 | 29 | OQC |
| 4 | 472 | 0.64 | 0.77 | 37 | empty |
| 5 | 188 | 0.44 | 0.74 | 27 | empty |
Interfaces
1 interface between chains.
- A–B · 539 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 5MOE · Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)prop… · 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 5MOE · PDBe 5MOE · UniProt P68400
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