Human dck C4S-S74E mutant in complex with udp and the inhibitor 10 {2- {[(1R/S)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3- thiazol 4-YL}ETHYL]SULFANYL}PYRIMIDINE-4,6-diamine}

Structure

x-ray diffraction · 1 distinct chain · 60% helix, 11% strand (DSSP).

Ligands and binding sites

• 2Y8 · (R)-2-((1-(2-(3-(2-fluoroethoxy)-4-methoxyphenyl)-5-methylthiazol-4-yl)ethyl)thio)pyrimidine-4,6-diamine · ligand · 2 copies · chains A, B
• 2Y7 · (S)-2-((1-(2-(3-(2-fluoroethoxy)-4-methoxyphenyl)-5-methylthiazol-4-yl)ethyl)thio)pyrimidine-4,6-diamine · ligand · 2 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 · 1296 Ų buried · 11 hydrogen bonds · protein-protein

Compared structures

• 4Q1E · Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 10… · the same entry in another collection · chain B against B, TM-score 1.00
• P27707 · AlphaFold monomer V2.0 prediction for deoxycytidine kinase (P27707) · a predicted model of the same protein · chain B 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 4Q1E · PDBe 4Q1E · UniProt P27707