MolNFT v1 · #127203 · protein
1-(2-chloro-[1,1'-biphenyl]-4-yl)-N-methylethanamine
5MPJ · Casein kinase II subunit alpha: “1-(2-chloro-[1,1'-biphenyl]-4-yl)-N-methylethanamine”. X-ray diffraction, 3 ligands (ADP, IHP, J2P), 10 pockets (best druggability 0.76). MolNFT v1 #127203 on GenesisL1: 3D structure, binding sites…
- PDB
- 5MPJ
- Type
- protein
- Length
- 650 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
- ADP, IHP, J2P
- Pockets
- 10 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Casein kinase II subunit alpha (EC 2.7.11.1) | protein | 326 | 39% helix, 16% strand | P68400 |
| B | Casein kinase II subunit alpha (EC 2.7.11.1) | protein | 324 | 39% helix, 16% strand | P68400 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · chains A
- IHP · Inositol hexakisphosphate · ligand · chains A
- J2P · (3-chloranyl-4-phenyl-phenyl)methyl-ethyl-azanium · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 465 | 0.76 | 0.84 | 55 | ADP, J2P |
| 2 | 434 | 0.70 | 0.81 | 46 | empty |
| 3 | 457 | 0.63 | 0.77 | 41 | empty |
| 4 | 188 | 0.45 | 0.74 | 28 | empty |
| 5 | 53 | 0.32 | 0.77 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 518 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 covalent (covalent ligand).
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 5MPJ · PDBe 5MPJ · UniProt P68400
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