MolNFT v1 · #127158 · protein
Crystal structure of CK2ALPHA with N-(3-(((2-chloro-[1,1'-biphenyl]-4- YL)METHYL)AMINO)PROPYL)METHANESULFONAMIDE bound
5MO8 · Casein kinase II subunit alpha: “Crystal structure of CK2ALPHA with N-(3-(((2-chloro-[1,1'-biphenyl]-4…”. X-ray diffraction, 2 ligands (C98, PO4), 8 pockets (best druggability 0.77). MolNFT v1 #127158 on GenesisL1: 3D structure…
- PDB
- 5MO8
- 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
- C98, PO4
- Pockets
- 8 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Casein kinase II subunit alpha (EC 2.7.11.1) | protein | 325 | 41% helix, 16% strand | P68400 |
| B | Casein kinase II subunit alpha (EC 2.7.11.1) | protein | 324 | 41% helix, 16% strand | P68400 |
Ligands and binding sites
- C98 · 3-[[3-[3-[(3-chloranyl-4-phenyl-phenyl) methylamino]propylamino]-3-oxidanylidene-propanoyl]amino]benzoic acid · ligand · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · 2 copies · chains A, B
- ACT · Acetate ion · additive · 3 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 628 | 0.77 | 0.83 | 68 | C98 |
| 2 | 577 | 0.75 | 0.82 | 71 | ACT, C98 |
| 3 | 569 | 0.65 | 0.76 | 49 | empty |
| 4 | 173 | 0.42 | 0.74 | 28 | empty |
| 5 | 67 | 0.35 | 0.76 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 554 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 5MO8 · 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 B 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 5MO8 · PDBe 5MO8 · UniProt P68400
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