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Orthorhombic complex structure of human protein kinase CK2 catalytic subunit (isoform CK2ALPHA') with the inhibitor 4'-carboxy-6,8-chloro- flavonol (FLC21)
Analyse Orthorhombic complex structure of human protein kinase CK2 catalytic subunit… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5M4U
- Type
- protein
- Length
- 332 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
- P19784
- Ligands
- 7FC, CL, SO4
- Pockets
- 3 · best druggability 0.67
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Casein kinase II subunit alpha' (EC 2.7.11.1) | protein | 332 | 39% helix, 14% strand | P19784 |
Ligands and binding sites
- 7FC · 4-[6,8-bis(chloranyl)-3-oxidanyl-4-oxidanylidene-chromen-2-yl]benzoic acid · ligand · chains A
- CL · Chloride ion · ion · chains A
- SO4 · Sulfate ion · ion · chains A
- GOL · Glycerol · additive · 5 copies · chains A
- ACT · Acetate ion · additive · 3 copies · 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 | 175 | 0.67 | 0.86 | 26 | 7FC |
| 2 | 205 | 0.50 | 0.76 | 22 | empty |
| 3 | 65 | 0.34 | 0.76 | 13 | empty |
Compared structures
- 5M4U · Orthorhombic complex structure of human protein kinase CK2 catalytic subunit (isoform… · the same entry in another collection · chain A against A, TM-score 1.00
- P19784 · AlphaFold monomer V2.0 prediction for casein kinase II subunit alpha' (P19784) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 P19784
- Elsewhere: RCSB PDB 5M4U · PDBe 5M4U · UniProt P19784
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