GL1X · GenesisL1 explorer

MolNFT v1 · #119395 · protein

Human choline kinase A1 in complex with compound 4-(dimethylamino)-1- {4-[4-(4-{[4-(pyrrolidin- 1-YL)PYRIDINIUM-1-YL]METHYL}PHENYL) BUTYL]BENZYL}PYRIDINIUM (compound BR25)

5FUT · Choline kinase alpha: “Human choline kinase A1 in complex with compound 4-(dimethylamino)-1- {4-[4-(4-{[4-(pyrrolidin…”. X-ray diffraction, 1 ligand (PQ7), 3 pockets (best druggability 0.67). MolNFT v1 #119395 on GenesisL1: 3D…

PDB
5FUT
Type
protein
Length
355 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
PQ7
Pockets
3 · best druggability 0.67

Structure

x-ray diffraction · 1 distinct chain · 52% helix, 14% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
ACholine kinase alpha (EC 2.7.1.32, 2.7.1.82)protein35552% helix, 14% strandP35790

Ligands and binding sites

  • PQ7 · 4-(dimethylamino)-1-{4-[4-(4-{[4-(pyrrolidin-1-yl)pyridinium-1-yl]methyl}phenyl)butyl]benzyl}pyridinium · ligand · chains A
  • EDO · 1,2-ethanediol · additive · 9 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, 2 with a druggability of 0.5 or more.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
16340.670.7653PQ7
2890.570.8621EDO
3990.410.7717empty

Compared structures

  • 5FUT · Human choline kinase a1 in complex with compound… · the same entry in another collection · chain A against A, TM-score 1.00
  • P35790 · AlphaFold monomer V2.0 prediction for choline kinase alpha (P35790) · a predicted model of the same protein · chain A against A, TM-score 0.99

Analyse

GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.