MolNFT v1 · #83130 · protein
Crystal structure of human CK2 in complex with inositol hexakisphosphate
3W8L · Casein kinase II subunit alpha: “Crystal structure of human CK2 in complex with inositol hexakisphosphate”. X-ray diffraction, 1 ligand (IHP), 7 pockets (best druggability 0.82). MolNFT v1 #83130 on GenesisL1: 3D structure, binding…
- PDB
- 3W8L
- Type
- protein
- Length
- 652 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
- IHP
- Pockets
- 7 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Casein kinase II subunit alpha (EC 2.7.11.1) | protein | 326 | 39% helix, 15% strand | P68400 |
Ligands and binding sites
- IHP · Inositol hexakisphosphate · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1169 | 0.82 | 0.83 | 113 | empty |
| 2 | 462 | 0.68 | 0.79 | 39 | empty |
| 3 | 96 | 0.45 | 0.79 | 17 | empty |
| 4 | 56 | 0.44 | 0.83 | 12 | empty |
| 5 | 74 | 0.44 | 0.81 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 1016 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 3W8L · Crystal structure of human CK2 in complex with inositol hexakisphosphate · 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 3W8L · PDBe 3W8L · UniProt P68400
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