Human dck C4S-S74E mutant in complex with udp and the inhibitor 12R {N-{2-[5-(4-{(1R)-1-[(4,6-diaminopyrimidin-2-YL)SULFANYL]ETHYL}-5- methyl-1,3-thiazol-2-yl)-2-METHOXYPHENOXY]ETHYL}METHANESULFONAMIDE}

Structure

x-ray diffraction · 1 distinct chain · 55% helix, 11% strand (DSSP).

Ligands and binding sites

• UDP · Uridine-5'-diphosphate · ligand · 2 copies · chains A, B
• 2XN · N-{2-[5-(4-{(1R)-1-[(4,6-diaminopyrimidin-2-yl)sulfanyl]ethyl}-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethyl}methanesulfonamide · 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 · 1264 Ų buried · 13 hydrogen bonds · protein-protein

Compared structures

• 4Q1F · Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 12R… · 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 B against A, TM-score 0.95

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 4Q1F · PDBe 4Q1F · UniProt P27707