MolNFT v1 · #87948 · protein
Human choline kinase A1 in complex with compound 14
4CG8 · Choline kinase alpha: “Human choline kinase A1 in complex with compound 14”. X-ray diffraction, 2 ligands (G8S, G8V), 3 pockets (best druggability 0.66). MolNFT v1 #87948 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4CG8
- Type
- protein
- Length
- 353 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Choline kinase alpha
- EC
- 2.7.1.32, 2.7.1.82
- UniProt
- P35790
- Ligands
- G8S, G8V
- Pockets
- 3 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 51% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Choline kinase alpha (EC 2.7.1.32, 2.7.1.82) | protein | 353 | 51% helix, 14% strand | P35790 |
Ligands and binding sites
- G8S · 4-[(4-chlorophenyl)(methyl)amino]-1-{4-[4-(4-{[4-(dimethylamino)pyridinium-1-yl]methyl}phenyl)butyl]benzyl}pyridinium · ligand · chains A
- G8V · 1-benzyl-4-(dimethylamino)pyridinium · ligand · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 580 | 0.66 | 0.76 | 52 | G8S |
| 2 | 121 | 0.63 | 0.87 | 28 | empty |
| 3 | 77 | 0.34 | 0.75 | 19 | empty |
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 P35790
- Elsewhere: RCSB PDB 4CG8 · PDBe 4CG8 · UniProt P35790
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