Human dck C4S-S74E mutant in complex with udp and the inhibitor 4 [1- [5-(4-{[(2,6-diaminopyrimidin-4-YL)SULFANYL]METHYL}-5-propyl-1,3- thiazol-2-yl)-2-methoxyphenoxy]-2-methylpropan-2-ol]

Structure

x-ray diffraction · 2 distinct chains · 59% helix, 11% strand (DSSP).

Ligands and binding sites

• 2XJ · 1-(5-(4-(((2,6-diaminopyrimidin-4-yl)thio)methyl)-5-propylthiazol-2-yl)-2-methoxyphenoxy)-2-methylpropan-2-ol · ligand · 4 copies · chains A, B
• UDP · Uridine-5'-diphosphate · ligand · 2 copies · chains A, B

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 1276 Ų buried · 11 hydrogen bonds · protein-protein

Compared structures

• 4Q18 · Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 4… · the same entry in another collection · chain A against A, TM-score 1.00
• P27707 · AlphaFold monomer V2.0 prediction for deoxycytidine kinase (P27707) · a predicted model of the same protein · chain A against A, TM-score 0.94

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 P27707
• Elsewhere: RCSB PDB 4Q18 · PDBe 4Q18 · UniProt P27707