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MolNFT v1 · #119349 · protein

Human choline kinase A1 in complex with compound 1-[[4-[2-[4-[[4- (DIMETHYLAMINO)PYRIDIN-1- YL]METHYL]PHENOXY]ETHOXY]PHENYL]METHYL]-N, N- dimethyl-pyridin-4-amine (compound 10A)

5FTG · Choline kinase alpha: “Human choline kinase A1 in complex with compound 1-[[4-[2-[4-[[4- (DIMETHYLAMINO)PYRIDIN-1…”. X-ray diffraction, 1 ligand (NBR), 4 pockets (best druggability 0.65). MolNFT v1 #119349 on GenesisL1: 3D…

PDB
5FTG
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
NBR
Pockets
4 · best druggability 0.65

Structure

x-ray diffraction · 1 distinct chain · 53% helix, 14% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
ACholine kinase alpha (EC 2.7.1.32, 2.7.1.82)protein35353% helix, 14% strandP35790

Ligands and binding sites

  • NBR · 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N-dimethyl-pyridin-4-amine · ligand · chains A
  • EDO · 1,2-ethanediol · additive · 10 copies · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
15730.650.7656NBR, EDO
21090.570.8522empty
3750.390.7817EDO
4620.330.7713EDO

Compared structures

  • 5FTG · 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

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